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Correction: Virtual screening, identification and in vitro validation of small molecule GDP-mannose dehydrogenase inhibitors (2024)
Journal Article
Dolan, J. P., Ahmadipour, S., Wahart, A. J. C., Cheallaigh, A. N., Sari, S., Eurtivong, C., …Miller, G. J. (in press). Correction: Virtual screening, identification and in vitro validation of small molecule GDP-mannose dehydrogenase inhibitors. RSC Chemical Biology, https://doi.org/10.1039/d4cb90026j

Correction for ‘Virtual screening, identification and in vitro validation of small molecule GDP-mannose dehydrogenase inhibitors’ by Jonathan P. Dolan et al., RSC Chem. Biol., 2023, 4, 865–870, https://doi.org/10.1039/D3CB00126A.

Are the metal identity and stoichiometry of metal complexes important for colchicine site binding and inhibition of tubulin polymerization? † (2024)
Journal Article
Besleaga, I., Raptová, R., Stoica, A.-C., Milunovic, M. N. M., Zalibera, M., Bai, R., …Arion, V. B. (in press). Are the metal identity and stoichiometry of metal complexes important for colchicine site binding and inhibition of tubulin polymerization? †. Dalton Transactions, https://doi.org/10.1039/d4dt01469c

Quite recently we discovered that copper(ii) complexes with isomeric morpholine-thiosemicarbazone hybrid ligands show good cytotoxicity in cancer cells and that the molecular target responsible for this activity might be tubulin. In order to obtain b... Read More about Are the metal identity and stoichiometry of metal complexes important for colchicine site binding and inhibition of tubulin polymerization? †.

Accessing active fragments for drug discovery utilising nitroreductase biocatalysis. (2024)
Journal Article
Holder, L., Yuce, E., Oriomah, G., Jenkins, A.-P., Reynisson, J., Winter, A., & Cosgrove, S. (in press). Accessing active fragments for drug discovery utilising nitroreductase biocatalysis. ChemBioChem, Article e202400428. https://doi.org/10.1002/cbic.202400428

Biocatalysis has played a limited role in the early stages of drug discovery. This is often attributed to the limited substrate scope of enzymes not affording access to vast areas of novel chemical space. Here, we have shown a promiscuous nitroreduct... Read More about Accessing active fragments for drug discovery utilising nitroreductase biocatalysis..

Deciphering the Interplay: Thieno[2,3- b ]pyridine’s Impact on Glycosphingolipid Expression, Cytotoxicity, Apoptosis, and Metabolomics in Ovarian Tumor Cell Lines (2024)
Journal Article
Odak, Z., Marijan, S., Radan, M., Pilkington, L. I., Čikeš Botić, M., Barker, D., …Čikeš Čulić, V. (in press). Deciphering the Interplay: Thieno[2,3- b ]pyridine’s Impact on Glycosphingolipid Expression, Cytotoxicity, Apoptosis, and Metabolomics in Ovarian Tumor Cell Lines. International Journal of Molecular Sciences, 25(13), Article 6954. https://doi.org/10.3390/ijms25136954

Ovarian cancer is among the most prevalent causes of mortality among women. Despite improvements in diagnostic methods, non-specific symptoms and delayed gynecological exams can lead to late-stage ovarian tumor discovery. In this study, the effect of... Read More about Deciphering the Interplay: Thieno[2,3- b ]pyridine’s Impact on Glycosphingolipid Expression, Cytotoxicity, Apoptosis, and Metabolomics in Ovarian Tumor Cell Lines.

Suppressed basal mitophagy drives cellular aging phenotypes that can be reversed by a p62-targeting small molecule. (2024)
Journal Article
Kelly, G., Kataura, T., Panek, J., Ma, G., Salmonowicz, H., Davis, A., …Korolchuk, V. I. (2024). Suppressed basal mitophagy drives cellular aging phenotypes that can be reversed by a p62-targeting small molecule. Developmental Cell, 59, 1-16. https://doi.org/10.1016/j.devcel.2024.04.020

Selective degradation of damaged mitochondria by autophagy (mitophagy) is proposed to play an important role in cellular homeostasis. However, the molecular mechanisms and the requirement of mitochondrial quality control by mitophagy for cellular phy... Read More about Suppressed basal mitophagy drives cellular aging phenotypes that can be reversed by a p62-targeting small molecule..

Copper(II) Complexes with Isomeric Morpholine-Substituted 2-Formylpyridine Thiosemicarbazone Hybrids as Potential Anticancer Drugs Inhibiting Both Ribonucleotide Reductase and Tubulin Polymerization: The Morpholine Position Matters (2024)
Journal Article
Milunovic, M. N. M., Ohui, K., Besleaga, I., Petrasheuskaya, T. V., Dömötör, O., Enyedy, É. A., …Arion, V. B. (in press). Copper(II) Complexes with Isomeric Morpholine-Substituted 2-Formylpyridine Thiosemicarbazone Hybrids as Potential Anticancer Drugs Inhibiting Both Ribonucleotide Reductase and Tubulin Polymerization: The Morpholine Position Matters. Journal of Medicinal Chemistry, https://doi.org/10.1021/acs.jmedchem.4c00259

The development of copper(II) thiosemicarbazone complexes as potential anticancer agents, possessing dual functionality as inhibitors of R2 ribonucleotide reductase (RNR) and tubulin polymerization by binding at the colchicine site, presents a promis... Read More about Copper(II) Complexes with Isomeric Morpholine-Substituted 2-Formylpyridine Thiosemicarbazone Hybrids as Potential Anticancer Drugs Inhibiting Both Ribonucleotide Reductase and Tubulin Polymerization: The Morpholine Position Matters.

New Dual Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 and 2 Based on Deoxycholic Acid: Design, Synthesis, Cytotoxicity, and Molecular Modeling (2024)
Journal Article
Salomatina, O. V., Kornienko, T. E., Zakharenko, A. L., Komarova, N. I., Achara, C., Reynisson, J., …Volcho, K. P. (in press). New Dual Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 and 2 Based on Deoxycholic Acid: Design, Synthesis, Cytotoxicity, and Molecular Modeling. Molecules, 29(3), Article 581. https://doi.org/10.3390/molecules29030581

Deoxycholic acid derivatives containing various heterocyclic functional groups at C-3 on the steroid scaffold were designed and synthesized as promising dual tyrosyl-DNA phosphodiesterase 1 and 2 (TDP1 and TDP2) inhibitors, which are potential target... Read More about New Dual Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 and 2 Based on Deoxycholic Acid: Design, Synthesis, Cytotoxicity, and Molecular Modeling.

Synthesis of adamantane-monoterpene conjugates with 1,3,4-thiadiazol-2(3H)-imine linker and evaluation of their inhibitory activity against TDP1 (2024)
Journal Article
Munkuev, A. A., Zakharenko, A. L., Kornienko, T. E., Dyrkheeva, N. S., Ilina, E. S., Suslov, E. V., …Lavrik, O. I. (2024). Synthesis of adamantane-monoterpene conjugates with 1,3,4-thiadiazol-2(3H)-imine linker and evaluation of their inhibitory activity against TDP1. Medicinal Chemistry Research, 33(2), 324-335. https://doi.org/10.1007/s00044-023-03184-x

Tyrosyl-DNA phosphodiesterase 1 (TDP1) is a DNA repair enzyme that can reduce the efficacy of some anticancer drugs targeting topoisomerase 1 (TOP1) making it a promising target for antitumor therapy when combined with TOP1 poisons. Here we describe... Read More about Synthesis of adamantane-monoterpene conjugates with 1,3,4-thiadiazol-2(3H)-imine linker and evaluation of their inhibitory activity against TDP1.

THE KYNURENINE PATHWAY AND ITS ROLE IN GLIOBLASTOMA CELL MIGRATION (2023)
Journal Article
Sirnikova, D., Reynisson, J., Brüning-Richardson, A., & Kirby, C. (2023). THE KYNURENINE PATHWAY AND ITS ROLE IN GLIOBLASTOMA CELL MIGRATION. Neuro-Oncology, 25(Supplement_3), iii21-iii21. https://doi.org/10.1093/neuonc/noad147.091

AIMS The kynurenine (Kyn) pathway plays an important role in the pathogenesis of many cancers including glioblastomas (GBMs). The enzymes, indoleamine-2,3-dioxygenase (IDO1) and tryptophan-2,3-dioxygenase (TDO2), regulate the first and rate-limiting... Read More about THE KYNURENINE PATHWAY AND ITS ROLE IN GLIOBLASTOMA CELL MIGRATION.

Virtual screening, identification and in vitro validation of small molecule GDP-mannose dehydrogenase inhibitors † (2023)
Journal Article
Dolan, J., Ahmadipour, S., Wahart, A., Ni Cheallaigh, A., Sari, S., Eurtivong,, C., …Miller, G. (2023). Virtual screening, identification and in vitro validation of small molecule GDP-mannose dehydrogenase inhibitors †. RSC Chemical Biology, 4(11), 865-870. https://doi.org/10.1039/D3CB00126A

Upon undergoing mucoid conversion within the lungs of cystic fibrosis patients, the pathogenic bacterium Pseudomonas aeruginosa synthesises copious quantities of the virulence factor and exopolysaccharide alginate. The enzyme guanosine diphosphate ma... Read More about Virtual screening, identification and in vitro validation of small molecule GDP-mannose dehydrogenase inhibitors †.

Phosphatidylcholine-Specific Phospholipase C as a Promising Drug Target (2023)
Journal Article
Eurtivong, C., Leung, E., Sharma, N., Leung, I. K. H., & Reynisson, J. (in press). Phosphatidylcholine-Specific Phospholipase C as a Promising Drug Target. Molecules, 28(15), 5637. https://doi.org/10.3390/molecules28155637

Phosphatidylcholine-specific phospholipase C (PC-PLC) is an enzyme that catalyzes the formation of the important secondary messengers phosphocholine and diacylglycerol (DAG) from phosphatidylcholine. Although PC-PLC has been linked to the progression... Read More about Phosphatidylcholine-Specific Phospholipase C as a Promising Drug Target.

Indolo[2,3- e ]benzazocines and indolo[2,3- f ]benzazonines and their copper( ii ) complexes as microtubule destabilizing agents † (2023)
Journal Article
Wittmann, C., Dömötör, O., Kuznetcova, I., Spengler, G., Reynisson, J., Holder, L., …Arion, V. B. (2023). Indolo[2,3- e ]benzazocines and indolo[2,3- f ]benzazonines and their copper( ii ) complexes as microtubule destabilizing agents †. Dalton Transactions, 52(29), 9964-9982. https://doi.org/10.1039/d3dt01632c

A series of four indolo[2,3-e]benzazocines HL1–HL4 and two indolo[2,3-f]benzazonines HL5 and HL6, as well as their respective copper(ii) complexes 1–6, were synthesized and characterized by 1H and 13C NMR spectroscopy, ESI mass spectrometry, single c... Read More about Indolo[2,3- e ]benzazocines and indolo[2,3- f ]benzazonines and their copper( ii ) complexes as microtubule destabilizing agents †.

New 5-Hydroxycoumarin-Based Tyrosyl-DNA Phosphodiesterase I Inhibitors Sensitize Tumor Cell Line to Topotecan (2023)
Journal Article
Khomenko, T. M., Zakharenko, A. L., Kornienko, T. E., Chepanova, A. A., Dyrkheeva, N. S., Artemova, A. O., …Lavrik, O. I. (in press). New 5-Hydroxycoumarin-Based Tyrosyl-DNA Phosphodiesterase I Inhibitors Sensitize Tumor Cell Line to Topotecan. International Journal of Molecular Sciences, 24(11), Article 9155. https://doi.org/10.3390/ijms24119155

Tyrosyl-DNA-phosphodiesterase 1 (TDP1) is an important enzyme in the DNA repair system. The ability of the enzyme to repair DNA damage induced by a topoisomerase 1 poison such as the anticancer drug topotecan makes TDP1 a promising target for complex... Read More about New 5-Hydroxycoumarin-Based Tyrosyl-DNA Phosphodiesterase I Inhibitors Sensitize Tumor Cell Line to Topotecan.

Novel TDP1 Inhibitors: Disubstituted Thiazolidine-2,4-Diones Containing Monoterpene Moieties. (2023)
Journal Article
Reynisson, J. (2023). Novel TDP1 Inhibitors: Disubstituted Thiazolidine-2,4-Diones Containing Monoterpene Moieties. International Journal of Molecular Sciences, https://doi.org/10.3390/ijms24043834

Tyrosyl-DNA-phosphodiesterase 1 (TDP1) is a promising target for antitumor therapy; the use of TDP1 inhibitors with a topoisomerase 1 poison such as topotecan is a potential combination therapy. In this work, a novel series of 3,5-disubstituted thiaz... Read More about Novel TDP1 Inhibitors: Disubstituted Thiazolidine-2,4-Diones Containing Monoterpene Moieties..

Latonduine-1-Amino-Hydantoin Hybrid, Triazole-Fused Latonduine Schiff Bases and Their Metal Complexes: Synthesis, X-ray and Electron Diffraction, Molecular Docking Studies and Antiproliferative Activity (2023)
Journal Article
Wittmann, C., Gruene, T., Prado-Roller, A., Arandelovic, S., Reynisson, J., & Arion, V. (2023). Latonduine-1-Amino-Hydantoin Hybrid, Triazole-Fused Latonduine Schiff Bases and Their Metal Complexes: Synthesis, X-ray and Electron Diffraction, Molecular Docking Studies and Antiproliferative Activity. Inorganics,

A series of latonduine derivatives, namely 11-nitro-indolo[2,3-d]benzazepine-7-(1-amino-hydantoin) (B), triazole-fused indolo[2,3-d]benzazepine-based Schiff bases HL1 and HL2 and metal complexes [M(p-cymene)(HL1)Cl]Cl, where M = Ru (1), Os (2), and [... Read More about Latonduine-1-Amino-Hydantoin Hybrid, Triazole-Fused Latonduine Schiff Bases and Their Metal Complexes: Synthesis, X-ray and Electron Diffraction, Molecular Docking Studies and Antiproliferative Activity.

Monoterpene substituted thiazolidin-4-ones as novel TDP1 inhibitors: Synthesis, biological evaluation and docking. (2022)
Journal Article
Reynisson. (2022). Monoterpene substituted thiazolidin-4-ones as novel TDP1 inhibitors: Synthesis, biological evaluation and docking. Bioorganic and Medicinal Chemistry Letters, https://doi.org/10.1016/j.bmcl.2022.128909

Tyrosyl-DNA phosphodiesterase 1(TDP1) is a promising target for a new therapy in oncological disease as an adjunct to topoisomerase 1 (TOP1) drugs. In this paper, novel thiazolidin-4-one derivatives with a benzyl and monoterpene substituents were syn... Read More about Monoterpene substituted thiazolidin-4-ones as novel TDP1 inhibitors: Synthesis, biological evaluation and docking..

Novel Thieno [2,3-b]pyridine Anticancer Compound Lowers Cancer Stem Cell Fraction Inducing Shift of Lipid to Glucose Metabolism. (2022)
Journal Article
Reynisson. (2022). Novel Thieno [2,3-b]pyridine Anticancer Compound Lowers Cancer Stem Cell Fraction Inducing Shift of Lipid to Glucose Metabolism. International Journal of Molecular Sciences, https://doi.org/10.3390/ijms231911457

Due to the role of cancer stem cells (CSCs) in tumor resistance and glycosphingolipid (GSL) involvement in tumor pathogenesis, we investigated the effect of a newly synthesized compound (3-amino-N-(3-chloro-2-methylphenyl)-5-oxo-5,6,7,8-tetrahydrothi... Read More about Novel Thieno [2,3-b]pyridine Anticancer Compound Lowers Cancer Stem Cell Fraction Inducing Shift of Lipid to Glucose Metabolism..

New Myrtenal-Adamantane Conjugates Alleviate Alzheimer's-Type Dementia in Rat Model. (2022)
Journal Article
Reynisson. (2022). New Myrtenal-Adamantane Conjugates Alleviate Alzheimer's-Type Dementia in Rat Model. Molecules, https://doi.org/10.3390/molecules27175456

Alzheimer's disease (AD) is a neurodegenerative disease associated with memory impairment and other central nervous system (CNS) symptoms. Two myrtenal-adamantane conjugates (MACs) showed excellent CNS potential against Alzheimer's models. Adamantane... Read More about New Myrtenal-Adamantane Conjugates Alleviate Alzheimer's-Type Dementia in Rat Model..

Sesquiterpene Lactones Modulated DNA Methylation through Inhibition of DNMTs in Ovarian Cancer Cells (2022)
Journal Article
Kitchen, Li, & Reynisson. (2022). Sesquiterpene Lactones Modulated DNA Methylation through Inhibition of DNMTs in Ovarian Cancer Cells. https://doi.org/10.1016/j.prmcm.2022.100074

Inappropriate DNA methylation of tumour suppressor genes can affect their expression and function, and as such, DNA methylation has been a promising target for anti-cancer therapy. In gynaecological malignancy, ovarian cancer has the highest associat... Read More about Sesquiterpene Lactones Modulated DNA Methylation through Inhibition of DNMTs in Ovarian Cancer Cells.

Adamantane-Monoterpenoid Conjugates Linked via Heterocyclic Linkers Enhance the Cytotoxic Effect of Topotecan. (2022)
Journal Article
Reynisson. (2022). Adamantane-Monoterpenoid Conjugates Linked via Heterocyclic Linkers Enhance the Cytotoxic Effect of Topotecan. Molecules, https://doi.org/10.3390/molecules27113374

Inhibiting tyrosyl-DNA phosphodiesterase 1 (TDP1) is a promising strategy for increasing the effectiveness of existing antitumor therapy since it can remove the DNA lesions caused by anticancer drugs, which form covalent complexes with topoisomerase... Read More about Adamantane-Monoterpenoid Conjugates Linked via Heterocyclic Linkers Enhance the Cytotoxic Effect of Topotecan..

Highly Antiproliferative Latonduine and Indolo[2,3-c]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile. (2022)
Journal Article
Reynisson. (2022). Highly Antiproliferative Latonduine and Indolo[2,3-c]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile. Journal of Medicinal Chemistry, 2238 - 2261. https://doi.org/10.1021/acs.jmedchem.1c01740

A series of latonduine and indoloquinoline derivatives HL1-HL8 and their copper(II) complexes (1-8) were synthesized and comprehensively characterized. The structures of five compounds (HL6, [CuCl(L1)(DMF)]·DMF, [CuCl(L2)(CH3OH)], [CuCl(L3)]·0.5H2O,... Read More about Highly Antiproliferative Latonduine and Indolo[2,3-c]quinoline Derivatives: Complex Formation with Copper(II) Markedly Changes the Kinase Inhibitory Profile..

Conjugation of Palbociclib with MHI-148 Has an Increased Cytotoxic Effect for Breast Cancer Cells and an Altered Mechanism of Action. (2022)
Journal Article
Reynisson. (2022). Conjugation of Palbociclib with MHI-148 Has an Increased Cytotoxic Effect for Breast Cancer Cells and an Altered Mechanism of Action. Molecules, 1-14. https://doi.org/10.3390/molecules27030880

The CDK4/6 inhibitor palbociclib, combined with endocrine therapy, has been shown to be effective in postmenopausal women with estrogen receptor-positive, HER2-negative advanced or metastatic breast cancer. However, palbociclib is not as effective in... Read More about Conjugation of Palbociclib with MHI-148 Has an Increased Cytotoxic Effect for Breast Cancer Cells and an Altered Mechanism of Action..

Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70. (2022)
Journal Article
Reynisson. (2022). Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70. Molecules, https://doi.org/10.3390/molecules27030817

Heat Shock Protein 70s (HSP70s) are key molecular chaperones that are overexpressed in many cancers and often associated with metastasis and poor prognosis. It has proven difficult to develop ATP-competitive, drug-like small molecule inhibitors of HS... Read More about Discovery and Characterization of a Cryptic Secondary Binding Site in the Molecular Chaperone HSP70..

New Deoxycholic Acid Derived Tyrosyl-DNA Phosphodiesterase 1 Inhibitors Also Inhibit Tyrosyl-DNA Phosphodiesterase 2. (2021)
Journal Article
Reynisson. (2021). New Deoxycholic Acid Derived Tyrosyl-DNA Phosphodiesterase 1 Inhibitors Also Inhibit Tyrosyl-DNA Phosphodiesterase 2. Molecules, https://doi.org/10.3390/molecules27010072

A series of deoxycholic acid (DCA) amides containing benzyl ether groups on the steroid core were tested against the tyrosyl-DNA phosphodiesterase 1 (TDP1) and 2 (TDP2) enzymes. In addition, 1,2,4- and 1,3,4-oxadiazole derivatives were synthesized to... Read More about New Deoxycholic Acid Derived Tyrosyl-DNA Phosphodiesterase 1 Inhibitors Also Inhibit Tyrosyl-DNA Phosphodiesterase 2..

Impact of the ferrocenyl group on cytotoxicity and KSP inhibitory activity of ferrocenyl monastrol conjugates (2021)
Journal Article
Reynisson, J., Wieczorek-Błauż, A., Kowalczyk, K., Błauż, A., Makal, A., Pawlędzio, S., …Plażuk, D. (2021). Impact of the ferrocenyl group on cytotoxicity and KSP inhibitory activity of ferrocenyl monastrol conjugates. Dalton Transactions, 51(2), 491-508. https://doi.org/10.1039/d1dt03553c

The incorporation of the ferrocenyl moiety into a bioactive molecule may significantly alter the activity of the resulting conjugate. By applying this strategy, we designed ferrocenyl analogs of monastrol - the first low molecular weight kinesin spin... Read More about Impact of the ferrocenyl group on cytotoxicity and KSP inhibitory activity of ferrocenyl monastrol conjugates.

Identification of novel Atg3-Atg8 inhibitors using virtual screening for autophagy modulation (2021)
Journal Article
Leung, E., Ayine-Tora, D. M., Santos-Ledo, A., Korolchuk, V. I., & Reynisson, J. (2021). Identification of novel Atg3-Atg8 inhibitors using virtual screening for autophagy modulation. Bioorganic Chemistry, 114, 105092. https://doi.org/10.1016/j.bioorg.2021.105092

A collection of 9050 natural products, their derivatives, and mimetics, was virtually screened against the human Atg3-Atg8 (Atg - autophagy) binding scaffold. By blocking this interaction, the lipidation of Atg8 does not occur and the formation of au... Read More about Identification of novel Atg3-Atg8 inhibitors using virtual screening for autophagy modulation.

Development of 2-Morpholino-N-hydroxybenzamides as anti-proliferative PC-PLC inhibitors (2021)
Journal Article
Rees, S. W., Leung, E., Reynisson, J., Barker, D., & Pilkington, L. I. (2021). Development of 2-Morpholino-N-hydroxybenzamides as anti-proliferative PC-PLC inhibitors. Bioorganic Chemistry, 114, 105152. https://doi.org/10.1016/j.bioorg.2021.105152

Phosphatidylcholine-specific phospholipase C (PC-PLC) is a key enzyme involved in the metabolism of the mammalian phospholipid phosphatidylcholine into secondary messengers diacylglycerol (DAG) and phosphocholine. DAG and phosphocholine have been ide... Read More about Development of 2-Morpholino-N-hydroxybenzamides as anti-proliferative PC-PLC inhibitors.

New Hybrid Compounds Combining Fragments of Usnic Acid and Monoterpenoids for Effective Tyrosyl-DNA Phosphodiesterase 1 Inhibition. (2021)
Journal Article
Reynisson. (2021). New Hybrid Compounds Combining Fragments of Usnic Acid and Monoterpenoids for Effective Tyrosyl-DNA Phosphodiesterase 1 Inhibition. Biomolecules, https://doi.org/10.3390/biom11070973

Usnic acid (UA) is a secondary metabolite of lichens that exhibits a wide range of biological activities. Previously, we found that UA derivatives are effective inhibitors of tyrosyl-DNA phosphodiesterase 1 (TDP1). It can remove covalent complex DNA-... Read More about New Hybrid Compounds Combining Fragments of Usnic Acid and Monoterpenoids for Effective Tyrosyl-DNA Phosphodiesterase 1 Inhibition..

Validating TDP1 as an Inhibition Target for the Development of Chemosensitizers for Camptothecin-Based Chemotherapy Drugs. (2021)
Journal Article
Reynisson, J. (2021). Validating TDP1 as an Inhibition Target for the Development of Chemosensitizers for Camptothecin-Based Chemotherapy Drugs. Oncology and Therapy,

Cancer chemotherapy sensitizers hold the key to maximizing the potential of standard anticancer treatments. We have a long-standing interest in developing and validating inhibitors of the DNA repair enzyme tyrosyl-DNA phosphodiesterase 1 (TDP1) as ch... Read More about Validating TDP1 as an Inhibition Target for the Development of Chemosensitizers for Camptothecin-Based Chemotherapy Drugs..

Thieno[2,3-b]Pyridine Derivative Targets Epithelial, Mesenchymal and Hybrid CD15s+ Breast Cancer Cells. (2021)
Journal Article
Reynisson. (2021). Thieno[2,3-b]Pyridine Derivative Targets Epithelial, Mesenchymal and Hybrid CD15s+ Breast Cancer Cells. Medicines, https://doi.org/10.3390/medicines8070032

The adhesion of cancer cells to vascular endothelium is a critical process in hematogenous metastasis and might be similar to the recruitment of leukocytes at the site of inflammation. It is mediated by E-selectin and its ligands, of which the most s... Read More about Thieno[2,3-b]Pyridine Derivative Targets Epithelial, Mesenchymal and Hybrid CD15s+ Breast Cancer Cells..

Novel Tdp1 Inhibitors Based on Adamantane Connected with Monoterpene Moieties via Heterocyclic Fragments. (2021)
Journal Article
Reynisson. (2021). Novel Tdp1 Inhibitors Based on Adamantane Connected with Monoterpene Moieties via Heterocyclic Fragments. Molecules, 1-23. https://doi.org/10.3390/molecules26113128

Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is a promising target for anticancer therapy due to its ability to counter the effects topoisomerase 1 (Top1) poison, such as topotecan, thus, decreasing their efficacy. Compounds containing adamantane and monot... Read More about Novel Tdp1 Inhibitors Based on Adamantane Connected with Monoterpene Moieties via Heterocyclic Fragments..

Improving the solubility of anti-proliferative thieno[2,3-b]quinoline-2-carboxamides. (2021)
Journal Article
Reynisson. (2021). Improving the solubility of anti-proliferative thieno[2,3-b]quinoline-2-carboxamides. Bioorganic and Medicinal Chemistry, 1- 10. https://doi.org/10.1016/j.bmc.2021.116092

Thieno[2,3-b]pyridines are a class of compounds known for their potent anti-proliferative activities against a range of human cancer cell lines. In this research, a number of strategies to generate analogues that have improved aqueous solubility whil... Read More about Improving the solubility of anti-proliferative thieno[2,3-b]quinoline-2-carboxamides..

Author Correction: Glycosphingolipid expression at breast cancer stem cells after novel thieno[2,3-b]pyridine anticancer compound treatment (2021)
Journal Article
Marijan, S., Markotić, A., Mastelić, A., Režić-Mužinić, N., Pilkington, L. I., Reynisson, J., & Čulić, V. Č. (in press). Author Correction: Glycosphingolipid expression at breast cancer stem cells after novel thieno[2,3-b]pyridine anticancer compound treatment. Scientific reports, 11(1), https://doi.org/10.1038/s41598-021-87310-y

Discovery of Novel Sultone Fused Berberine Derivatives as Promising Tdp1 Inhibitors. (2021)
Journal Article
Reynisson. (2021). Discovery of Novel Sultone Fused Berberine Derivatives as Promising Tdp1 Inhibitors. Molecules, https://doi.org/10.3390/molecules26071945

A new type of berberine derivatives was obtained by the reaction of berberrubine with aliphatic sulfonyl chlorides. The new polycyclic compounds have a sultone ring condensed to C and D rings of a protoberberine core. The reaction conditions were dev... Read More about Discovery of Novel Sultone Fused Berberine Derivatives as Promising Tdp1 Inhibitors..

Discovery of novel Hsp90 C-terminal domain inhibitors that disrupt co-chaperone binding. (2021)
Journal Article
Reynisson. (2021). Discovery of novel Hsp90 C-terminal domain inhibitors that disrupt co-chaperone binding. Bioorganic and Medicinal Chemistry Letters, https://doi.org/10.1016/j.bmcl.2021.127857

Heat shock protein 90 (Hsp90) is an essential molecular chaperone that performs vital stress-related and housekeeping functions in cells and is a current therapeutic target for diseases such as cancers. Particularly, the development of Hsp90 C-termin... Read More about Discovery of novel Hsp90 C-terminal domain inhibitors that disrupt co-chaperone binding..

An optimised MALDI-TOF assay for phosphatidylcholine-specific phospholipase C. (2021)
Journal Article
Reynisson. (2021). An optimised MALDI-TOF assay for phosphatidylcholine-specific phospholipase C. Analytical Methods, https://doi.org/10.1039/D0AY02208J

The Bacillus cereus phosphatidylcholine-specific phospholipase C (PC-PLCBc) is an enzyme that catalyses the hydrolysis of phosphatidylcholines into phosphocholine and 1,2-diacylglycerols. PC-PLCBc has found applications in both the food industry and... Read More about An optimised MALDI-TOF assay for phosphatidylcholine-specific phospholipase C..

Inhibition of the GDP-d-Mannose Dehydrogenase from Pseudomonas aeruginosa Using Targeted Sugar Nucleotide Probes (2020)
Journal Article
Beswick, L., Dimitriou, E., Ahmadipour, S., Zafar, A., Rejzek, M., Reynisson, J., …Miller, G. (2020). Inhibition of the GDP-d-Mannose Dehydrogenase from Pseudomonas aeruginosa Using Targeted Sugar Nucleotide Probes. ACS chemical biology, 15(12), 3086–3092. https://doi.org/10.1021/acschembio.0c00426

Sufferers of cystic fibrosis are at extremely high risk for contracting chronic lung infections. Over their lifetime, one bacterial strain in particular, Pseudomonas aeruginosa, becomes the dominant pathogen. Bacterial strains incur loss-of-function... Read More about Inhibition of the GDP-d-Mannose Dehydrogenase from Pseudomonas aeruginosa Using Targeted Sugar Nucleotide Probes.

Deoxycholic acid as a molecular scaffold for tyrosyl-DNA phosphodiesterase 1 inhibition: A synthesis, structure–activity relationship and molecular modeling study (2020)
Journal Article
Salomatina, O. V., Popadyuk, I. I., Zakharenko, A. L., Zakharova, O. D., Chepanova, A. A., Dyrkheeva, N., …Volcho, K. P. (2021). Deoxycholic acid as a molecular scaffold for tyrosyl-DNA phosphodiesterase 1 inhibition: A synthesis, structure–activity relationship and molecular modeling study. Steroids, 165, Article 108771. https://doi.org/10.1016/j.steroids.2020.108771

Para-Bromoanilides of deoxycholic acid with various functional groups on the steroid scaffold were designed as promising tyrosyl-DNA phosphodiesterase 1 (Tdp1) inhibitors. Tdp1 is a DNA repair enzyme, involved in removing DNA damage caused by topoiso... Read More about Deoxycholic acid as a molecular scaffold for tyrosyl-DNA phosphodiesterase 1 inhibition: A synthesis, structure–activity relationship and molecular modeling study.

Metal-Dependent Cytotoxic and Kinesin Spindle Protein Inhibitory Activity of Ru, Os, Rh, and Ir Half-Sandwich Complexes of Ispinesib-Derived Ligands (2020)
Journal Article
Reynisson. (2020). Metal-Dependent Cytotoxic and Kinesin Spindle Protein Inhibitory Activity of Ru, Os, Rh, and Ir Half-Sandwich Complexes of Ispinesib-Derived Ligands. Inorganic Chemistry, 14879-14890. https://doi.org/10.1021/acs.inorgchem.0c00957

Ispinesib is a potent inhibitor of kinesin spindle protein (KSP), which has been identified as a promising target for antimitotic anticancer drugs. Herein, we report the synthesis of half-sandwich complexes of Ru, Os, Rh, and Ir bearing the ispinesib... Read More about Metal-Dependent Cytotoxic and Kinesin Spindle Protein Inhibitory Activity of Ru, Os, Rh, and Ir Half-Sandwich Complexes of Ispinesib-Derived Ligands.

The First Berberine-Based Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 (Tdp1), an Important DNA Repair Enzyme. (2020)
Journal Article
Reynisson. (2020). The First Berberine-Based Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 (Tdp1), an Important DNA Repair Enzyme. International Journal of Molecular Sciences, https://doi.org/10.3390/ijms21197162

A series of berberine and tetrahydroberberine sulfonate derivatives were prepared and tested against the tyrosyl-DNA phosphodiesterase 1 (Tdp1) DNA-repair enzyme. The berberine derivatives inhibit the Tdp1 enzyme in the low micromolar range; this is... Read More about The First Berberine-Based Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 (Tdp1), an Important DNA Repair Enzyme..

Design, Synthesis, and Biological Investigation of Novel Classes of 3-Carene-Derived Potent Inhibitors of TDP1. (2020)
Journal Article
Reynisson. (2020). Design, Synthesis, and Biological Investigation of Novel Classes of 3-Carene-Derived Potent Inhibitors of TDP1. Molecules, https://doi.org/10.3390/molecules25153496

Two novel structural types of tyrosyl-DNA phosphodiesterase 1 (TDP1) inhibitors with hexahydroisobenzofuran 11 and 3-oxabicyclo [3.3.1]nonane 12 scaffolds were discovered. These monoterpene-derived compounds were synthesized through preliminary isome... Read More about Design, Synthesis, and Biological Investigation of Novel Classes of 3-Carene-Derived Potent Inhibitors of TDP1..

Glycosphingolipid expression at breast cancer stem cells after novel thieno[2,3-b]pyridine anticancer compound treatment. (2020)
Journal Article
Reynisson. (2020). Glycosphingolipid expression at breast cancer stem cells after novel thieno[2,3-b]pyridine anticancer compound treatment. Scientific reports, 11876 - ?. https://doi.org/10.1038/s41598-020-68516-y

Glycosphingolipid expression differs between human breast cancer stem cells (CSC) and cancer non-stem cells (non-CSC). We performed studies of viability, type of cell death, cancer stem cell percent and glycosphingolipid expression on CSC and non-CSC... Read More about Glycosphingolipid expression at breast cancer stem cells after novel thieno[2,3-b]pyridine anticancer compound treatment..

A Multitargeted Approach in the Discovery of an Organorhodium Anticancer Agent Based On Vorinostat as a Potent Histone Deacetylase Inhibitor. (2020)
Journal Article
Reynisson. (2020). A Multitargeted Approach in the Discovery of an Organorhodium Anticancer Agent Based On Vorinostat as a Potent Histone Deacetylase Inhibitor. Angewandte Chemie International Edition, https://doi.org/10.1002/anie.202005758

The combination of more than one bioactive moiety in a mulitargeted anticancer agent may result in synergistic activity of its components. Using this concept, bioorganometallic compounds were designed to feature a metal center, a 2-pyridinecarbothioa... Read More about A Multitargeted Approach in the Discovery of an Organorhodium Anticancer Agent Based On Vorinostat as a Potent Histone Deacetylase Inhibitor..

Rapid changes in the ATG5-ATG16L1 complex following nutrient deprivation measured using NanoLuc Binary Technology (NanoBIT) (2020)
Journal Article
Crowley, E., Leung, E., Reynisson, J., & Richardson, A. (2020). Rapid changes in the ATG5-ATG16L1 complex following nutrient deprivation measured using NanoLuc Binary Technology (NanoBIT). The FEBS Journal, 287(22), 4917-4932. https://doi.org/10.1111/febs.15275

Autophagy plays a role in several human diseases, but each of the current methods to measure autophagy have significant drawbacks. ATG5 and ATG16L1 are regulators necessary for autophagy therefore, drugs which inhibit the interaction of these protein... Read More about Rapid changes in the ATG5-ATG16L1 complex following nutrient deprivation measured using NanoLuc Binary Technology (NanoBIT).

Development, synthesis and biological investigation of a novel class of potent PC-PLC inhibitors. (2020)
Journal Article
Reynisson. (2020). Development, synthesis and biological investigation of a novel class of potent PC-PLC inhibitors. European Journal of Medicinal Chemistry, https://doi.org/10.1016/j.ejmech.2020.112162

Phospholipases are enzymes that are involved in the hydrolysis of acyl and phosphate esters of phospholipids, generating secondary messengers that have implications in various cellular processes including proliferation, differentiation and motility.... Read More about Development, synthesis and biological investigation of a novel class of potent PC-PLC inhibitors..

Promising New Inhibitors of Tyrosyl-DNA Phosphodiesterase I (Tdp 1) Combining 4-Arylcoumarin and Monoterpenoid Moieties as Components of Complex Antitumor Therapy (2019)
Journal Article
Reynisson. (2019). Promising New Inhibitors of Tyrosyl-DNA Phosphodiesterase I (Tdp 1) Combining 4-Arylcoumarin and Monoterpenoid Moieties as Components of Complex Antitumor Therapy. International Journal of Molecular Sciences, https://doi.org/10.3390/ijms21010126

Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is an important DNA repair enzyme in humans, and a current and promising inhibition target for the development of new chemosensitizing agents due to its ability to remove DNA damage caused by topoisomerase 1 (To... Read More about Promising New Inhibitors of Tyrosyl-DNA Phosphodiesterase I (Tdp 1) Combining 4-Arylcoumarin and Monoterpenoid Moieties as Components of Complex Antitumor Therapy.

Novel Cell-Penetrating Peptide Conjugated Proteasome Inhibitors: Anticancer and Antifungal Investigations. (2019)
Journal Article
Reynisson. (2019). Novel Cell-Penetrating Peptide Conjugated Proteasome Inhibitors: Anticancer and Antifungal Investigations. Journal of Medicinal Chemistry, 334-348. https://doi.org/10.1021/acs.jmedchem.9b01694

Cell-penetrating peptide conjugated peptide aldehydes Tat-A and Tat-B showed low micromolar anticancer and antifungal activities and synergistic action in combination with cisplatin and amphotericin B against cancer and fungal cells, respectively. Ta... Read More about Novel Cell-Penetrating Peptide Conjugated Proteasome Inhibitors: Anticancer and Antifungal Investigations..

Identification of novel inhibitors for the tyrosyl-DNA-phosphodiesterase 1 (Tdp1) mutant SCAN1 using virtual screening. (2019)
Journal Article
Reynisson. (2019). Identification of novel inhibitors for the tyrosyl-DNA-phosphodiesterase 1 (Tdp1) mutant SCAN1 using virtual screening. Bioorganic and Medicinal Chemistry, 115234 - ?. https://doi.org/10.1016/j.bmc.2019.115234

Spinocerebellar ataxia syndrome with axonal neuropathy (SCAN1) is a debilitating neurological disease that is caused by the mutation the Tyrosyl-DNA phosphodiesterase 1 (TDP1) DNA repair enzyme. The crucial His493 in TDP1's binding site is replaced w... Read More about Identification of novel inhibitors for the tyrosyl-DNA-phosphodiesterase 1 (Tdp1) mutant SCAN1 using virtual screening..

Effective Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 Based on Monoterpenoids as Potential Agents for Antitumor Therapy (2019)
Journal Article
Chepanova, A. A., Li-Zhulanov, N. S., Sukhikh, A. S., Zafar, A., Reynisson, J., Zakharenko, A. L., …Lavrik, O. I. (2019). Effective Inhibitors of Tyrosyl-DNA Phosphodiesterase 1 Based on Monoterpenoids as Potential Agents for Antitumor Therapy. Bioorganicheskaya Khimiya / Russian Journal of Bioorganic Chemistry, 45(6), 647-655. https://doi.org/10.1134/s1068162019060104

Discovery and Characterisation of Dual Inhibitors of Tryptophan 2,3-Dioxygenase (TDO2) and Indoleamine 2,3-Dioxygenase 1 (IDO1) Using Virtual Screening (2019)
Journal Article
Reynisson. (2019). Discovery and Characterisation of Dual Inhibitors of Tryptophan 2,3-Dioxygenase (TDO2) and Indoleamine 2,3-Dioxygenase 1 (IDO1) Using Virtual Screening. Molecules, https://doi.org/10.3390/molecules24234346

Cancers express tryptophan catabolising enzymes indoleamine 2,3-dioxygenase 1 (IDO1) and tryptophan 2,3-dioxygenase (TDO2) to produce immunosuppressive tryptophan metabolites that undermine patients' immune systems, leading to poor disease outcomes.... Read More about Discovery and Characterisation of Dual Inhibitors of Tryptophan 2,3-Dioxygenase (TDO2) and Indoleamine 2,3-Dioxygenase 1 (IDO1) Using Virtual Screening.

Discovery of novel phosphatidylcholine-specific phospholipase C drug-like inhibitors as potential anticancer agents. (2019)
Journal Article
Reynisson. (2019). Discovery of novel phosphatidylcholine-specific phospholipase C drug-like inhibitors as potential anticancer agents. European Journal of Medicinal Chemistry, 111919 - ?. https://doi.org/10.1016/j.ejmech.2019.111919

Phosphatidylcholine-specific phospholipase C (PC-PLC) is a promising target for new anticancer treatment. Herein, we report our work in the discovery of novel drug-like PC-PLC inhibitors. Virtual screening led to the identification of promising hits... Read More about Discovery of novel phosphatidylcholine-specific phospholipase C drug-like inhibitors as potential anticancer agents..

The cytotoxic potential of cationc triangulenes against tumour cells (2019)
Journal Article
Reynisson. (2019). The cytotoxic potential of cationc triangulenes against tumour cells. MedChemComm, 1881-1891. https://doi.org/10.1039/C9MD00305C

TOTA (trioxatriangulenium ion) is a close-shelled carbocation known to intercalate strongly with the DNA double helix (J. Reynisson, G. B. Schuster, S. B. Howerton, L. D. Williams, R. N. Barnett, C. L. Cleveland, U. Landman, N. Harrit, J. B. Chaires,... Read More about The cytotoxic potential of cationc triangulenes against tumour cells.

Identification of Isoform-Selective Ligands for the Middle Domain of Heat Shock Protein 90 (Hsp90) (2019)
Journal Article
Reynisson. (2019). Identification of Isoform-Selective Ligands for the Middle Domain of Heat Shock Protein 90 (Hsp90). International Journal of Molecular Sciences, https://doi.org/10.3390/ijms20215333

The molecular chaperone heat shock protein 90 (Hsp90) is a current inhibition target for the treatment of diseases, including cancer. In humans, there are two major cytosolic isoforms of Hsp90 (Hsp90a and Hsp90ß). Hsp90a is inducible and Hsp90ß is co... Read More about Identification of Isoform-Selective Ligands for the Middle Domain of Heat Shock Protein 90 (Hsp90).

New Hydrazinothiazole Derivatives of Usnic Acid as Potent Tdp1 Inhibitors. (2019)
Journal Article
Reynisson, J. (2019). New Hydrazinothiazole Derivatives of Usnic Acid as Potent Tdp1 Inhibitors. Molecules, https://doi.org/10.3390/molecules24203711

Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is a promising therapeutic target in cancer therapy. Combination chemotherapy using Tdp1 inhibitors as a component can potentially improve therapeutic response to many chemotherapeutic regimes. A new set of usni... Read More about New Hydrazinothiazole Derivatives of Usnic Acid as Potent Tdp1 Inhibitors..

Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2 (2019)
Journal Article
Reynisson. (2019). Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2. Nature communications, 4639 - ?. https://doi.org/10.1038/s41467-019-12614-7

Isocitrate lyase is important for lipid utilisation by Mycobacterium tuberculosis but its ICL2 isoform is poorly understood. Here we report that binding of the lipid metabolites acetyl-CoA or propionyl-CoA to ICL2 induces a striking structural rearra... Read More about Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2.

The Development of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors. Combination of Monoterpene and Adamantine Moieties via Amide or Thioamide Bridges (2019)
Journal Article
Reynisson. (2019). The Development of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors. Combination of Monoterpene and Adamantine Moieties via Amide or Thioamide Bridges. Applied Sciences, 2767 -2767. https://doi.org/10.3390/app9132767

Eleven amide and thioamide derivatives with monoterpene and adamantine substituents were synthesised. They were tested for their activity against the tyrosyl-DNA phosphodiesterase 1 DNA (Tdp1) repair enzyme with the most potent compound 47a, having a... Read More about The Development of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors. Combination of Monoterpene and Adamantine Moieties via Amide or Thioamide Bridges.

Antifungal screening and in silico mechanistic studies of an in-house azole library (2019)
Journal Article
Reynisson. (2019). Antifungal screening and in silico mechanistic studies of an in-house azole library. Chemical Biology & Drug Design, https://doi.org/10.1111/cbdd.13587

Systemic Candida infections pose a serious public health problem with high morbidity and mortality. C. albicans is the major pathogen identified in candidiasis, however non-albicans Candida spp. with antifungal resistance are now more prevalent. Azol... Read More about Antifungal screening and in silico mechanistic studies of an in-house azole library.

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5 (2019)
Journal Article
Reynisson. (2019). Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5. Molecules, https://doi.org/10.3390/molecules24132415

Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes is a series of Editorials which is published on a biannual basis by the Editorial Board of the Medicinal Chemistry section of the journal Molecules. In these Edito... Read More about Breakthroughs in Medicinal Chemistry: New Targets and Mechanisms, New Drugs, New Hopes-5.

Design, Synthesis, Antibacterial Potential, and Structural Characterization of N-Acylated Derivatives of the Human Autophagy 16 Polypeptide (2019)
Journal Article
Varnava, K. G., Mohid, S. A., Calligari, P., Stella, L., Reynison, J., Bhunia, A., & Sarojini, V. (2019). Design, Synthesis, Antibacterial Potential, and Structural Characterization of N-Acylated Derivatives of the Human Autophagy 16 Polypeptide. Bioconjugate Chemistry, 30(7), 1998-2010. https://doi.org/10.1021/acs.bioconjchem.9b00290

Development of Thienopyridines as Potent Antiproliferative Agents (2019)
Presentation / Conference
Barker, D., Pilkington, L. I., Haverkate, N., Leung, E., & Reynisson, J. (2019, May). Development of Thienopyridines as Potent Antiproliferative Agents. Presented at 2nd Molecules Medicinal Chemistry Symposium (MMCS): Facing Novel Challenges in Drug Discovery, Barcelona, Spain

The Development of Tyrosyl-DNA Phosphodyesterase 1 (TDP1) Inhibitors Based on the Amines Combining Aromatic/Heteroaromatic and Monoterpenoid Moieties (2019)
Journal Article
Mozhaitsev, E., Suslov, E., Demidova, Y., Korchagina, D., Volcho, K., Zakharenko, A., …Lavrik, O. (2019). The Development of Tyrosyl-DNA Phosphodyesterase 1 (TDP1) Inhibitors Based on the Amines Combining Aromatic/Heteroaromatic and Monoterpenoid Moieties. Letters in Drug Design and Discovery, 16(5), 597-605. https://doi.org/10.2174/1570180816666181220121042

New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action. (2018)
Journal Article
Reynisson. (2018). New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action. Journal of Medicinal Chemistry, https://doi.org/10.1021/acs.jmedchem.8b01031

Six morpholine-(iso)thiosemicarbazone hybrids HL1-HL6 and their Cu(II) complexes with good-to-moderate solubility and stability in water were synthesized and characterized. Cu(II) complexes [Cu(L1-6)Cl] (1-6) formed weak dimeric associates in the sol... Read More about New Water-Soluble Copper(II) Complexes with Morpholine-Thiosemicarbazone Hybrids: Insights into the Anticancer and Antibacterial Mode of Action..

From Catalysis to Cancer: Toward Structure–Activity Relationships for Benzimidazol-2-ylidene-Derived N-Heterocyclic-Carbene Complexes as Anticancer Agents (2018)
Journal Article
Lam, N. Y. S., Truong, D., Burmeister, H., Babak, M. V., Holtkamp, H. U., Movassaghi, S., …Hartinger, C. G. (2018). From Catalysis to Cancer: Toward Structure–Activity Relationships for Benzimidazol-2-ylidene-Derived N-Heterocyclic-Carbene Complexes as Anticancer Agents. Inorganic Chemistry, 57(22), 14427-14434. https://doi.org/10.1021/acs.inorgchem.8b02634

A Novel Class of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors That Contains the Octahydro-2H-chromen-4-ol Scaffold. (2018)
Journal Article
Li-Zhulanov, N. S., Zakharenko, A. L., Chepanova, A. A., Patel, J., Zafar, A., Volcho, K. P., …Lavrik, O. I. (2018). A Novel Class of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors That Contains the Octahydro-2H-chromen-4-ol Scaffold. Molecules, 23(10), Article 2468. https://doi.org/10.3390/molecules23102468

Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is a DNA repair enzyme that mends topoisomerase 1-mediated DNA damage. Tdp1 is a current inhibition target for the development of improved anticancer treatments, as its inhibition may enhance the therapeutic eff... Read More about A Novel Class of Tyrosyl-DNA Phosphodiesterase 1 Inhibitors That Contains the Octahydro-2H-chromen-4-ol Scaffold..

Targeting isocitrate lyase for the treatments of tuberculosis (2018)
Presentation / Conference
Bhusal, R., Patel, K., Kwai, B., Bashiri, G., Reynisson, J., & Sperry, J. (2018, July). Targeting isocitrate lyase for the treatments of tuberculosis. Poster presented at 43rd FEBS Congress, Biochemistry Forever, Prague, Czech

Supplement: 43rd FEBS Congress, Biochemistry Forever, Prague, Czech Republic, July 7‐12, 2018

Organoruthenium and Organoosmium Complexes of 2-Pyridinecarbothioamides Functionalized with a Sulfonamide Motif: Synthesis, Cytotoxicity and Biomolecule Interactions (2018)
Journal Article
Arshad, J., Hanif, M., Zafar, A., Movassaghi, S., Tong, K. K. H., Reynisson, J., …Hartinger, C. G. (2018). Organoruthenium and Organoosmium Complexes of 2-Pyridinecarbothioamides Functionalized with a Sulfonamide Motif: Synthesis, Cytotoxicity and Biomolecule Interactions. ChemPlusChem, 83(7), 612-619. https://doi.org/10.1002/cplu.201800194

Synthesis, antibacterial, and antibiofilm potential of human autophagy 16 polypeptide and analogues (2018)
Journal Article
Reynisson. (2018). Synthesis, antibacterial, and antibiofilm potential of human autophagy 16 polypeptide and analogues. Peptide Science, e24076. https://doi.org/10.1002/pep2.24076

This work demonstrates that the human autophagy 16 polypeptide (Atg16) has antibacterial and antibiofilm potential, perturbs both Gram positive and negative bacterial membranes and subsequently also produces ROS in compromised bacteria. Engineered At... Read More about Synthesis, antibacterial, and antibiofilm potential of human autophagy 16 polypeptide and analogues.

Novel Semisynthetic Derivatives of Bile Acids as Effective Tyrosyl-DNA Phosphodiesterase 1 Inhibitors. (2018)
Journal Article
Reynisson. (2018). Novel Semisynthetic Derivatives of Bile Acids as Effective Tyrosyl-DNA Phosphodiesterase 1 Inhibitors. Molecules, https://doi.org/10.3390/molecules23030679

An Important task in the treatment of oncological and neurodegenerative diseases is the search for new inhibitors of DNA repair system enzymes. Tyrosyl-DNA phosphodiesterase 1 (Tdp1) is one of the DNA repair system enzymes involved in the removal of... Read More about Novel Semisynthetic Derivatives of Bile Acids as Effective Tyrosyl-DNA Phosphodiesterase 1 Inhibitors..

Investigation into Improving the Aqueous Solubility of the Thieno[2,3-b]pyridine Anti-Proliferative Agents (2018)
Journal Article
Reynisson, J. (2018). Investigation into Improving the Aqueous Solubility of the Thieno[2,3-b]pyridine Anti-Proliferative Agents. Molecules, https://doi.org/10.3390/molecules23010145

It is now established that the thieno[2,3-b]pyridines are a potent class of antiproliferatives. One of the main issues encountered for their clinical application is their low water solubility. In order to improve this, two strategies were pursued. Fi... Read More about Investigation into Improving the Aqueous Solubility of the Thieno[2,3-b]pyridine Anti-Proliferative Agents.

Thieno[2,3-b]pyridine derivatives are potent anti-platelet drugs, inhibiting platelet activation, aggregation and showing synergy with aspirin. (2018)
Journal Article
Reynisson. (2018). Thieno[2,3-b]pyridine derivatives are potent anti-platelet drugs, inhibiting platelet activation, aggregation and showing synergy with aspirin. European Journal of Medicinal Chemistry, 1997 - 2004. https://doi.org/10.1016/j.ejmech.2017.11.014

Drugs which inhibit platelet function are commonly used to prevent blood clot formation in patients with Acute Coronary Syndromes (ACS) or those at risk of stroke. The thieno[3,2-c]pyridine class of therapeutic agents, of which clopidogrel is the mos... Read More about Thieno[2,3-b]pyridine derivatives are potent anti-platelet drugs, inhibiting platelet activation, aggregation and showing synergy with aspirin..

GPCR Modulation of Thieno[2,3-b]pyridine Anti-Proliferative Agents. (2017)
Journal Article
Reynisson. (2017). GPCR Modulation of Thieno[2,3-b]pyridine Anti-Proliferative Agents. Molecules, https://doi.org/10.3390/molecules22122254

A panel of docking scaffolds was developed for the known molecular targets of the anticancer agents, thieno[2,3-b]pyridines, in order to glean insight into their mechanism of action. The reported targets are the copper-trafficking antioxidant 1 prote... Read More about GPCR Modulation of Thieno[2,3-b]pyridine Anti-Proliferative Agents..

Development and Application of an NMR-Based Assay for Polyphenol Oxidases (2017)
Journal Article
Li, Y., Zafar, A., Kilmartin, P. A., Reynisson, J., & Leung, I. K. H. (2017). Development and Application of an NMR-Based Assay for Polyphenol Oxidases. ChemistrySelect, 2(32), 10435-10441. https://doi.org/10.1002/slct.201702144

Polyphenol oxidases (PPOs) are enzymes that catalyse the oxidation of phenolic compounds. We report a NMR-based assay that can be used as a screening and validation tool for PPO activity modulators, which was demonstrated using a series of PPO inhibi... Read More about Development and Application of an NMR-Based Assay for Polyphenol Oxidases.

Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors. (2017)
Journal Article
Reynisson. (2017). Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors. MedChemComm, 2155 - 2163. https://doi.org/10.1039/c7md00456g

The enzymes isocitrate lyase (ICL) isoforms 1 and 2 are essential for Mycobacterium tuberculosis survival within macrophages during latent tuberculosis (TB). As such, ICLs are attractive therapeutic targets for the treatment of tuberculosis. However,... Read More about Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors..

Synthesis and in vitro Biological Evaluation of Ferrocenyl Side-Chain-Functionalized Paclitaxel Derivatives (2017)
Journal Article
Plażuk, D., Wieczorek, A., Ciszewski, W. M., Kowalczyk, K., Błauż, A., Pawlędzio, S., …Rychlik, B. (2017). Synthesis and in vitro Biological Evaluation of Ferrocenyl Side-Chain-Functionalized Paclitaxel Derivatives. ChemMedChem, 12(22), 1882-1892. https://doi.org/10.1002/cmdc.201700576

Taxanes, including paclitaxel, are widely used in cancer therapy. In an attempt to overcome some of the disadvantages entailed with taxane chemotherapy, we devised the synthesis of ferrocenyl-functionalized paclitaxel derivatives and studied their bi... Read More about Synthesis and in vitro Biological Evaluation of Ferrocenyl Side-Chain-Functionalized Paclitaxel Derivatives.

Anti-influenza activity of diazaadamantanes combined with monoterpene moieties (2017)
Journal Article
Suslov, E., Zarubaev, V. V., Slita, A. V., Ponomarev, K., Korchagina, D., Ayine-Tora, D. M., …Salakhutdinov, N. (2017). Anti-influenza activity of diazaadamantanes combined with monoterpene moieties. Bioorganic and Medicinal Chemistry Letters, 27(19), 4531-4535. https://doi.org/10.1016/j.bmcl.2017.08.062

The antiviral activity of several diaza-adamantanes containing monoterpenoid moieties against a rimantadine-resistant strain of the influenza A/Puerto Rico/8/34 (H1N1) virus was studied. Hetero-adamantanes containing monoterpene moieties at the amina... Read More about Anti-influenza activity of diazaadamantanes combined with monoterpene moieties.

Coumarin antifungal lead compounds, predicted mechanism of action (2017)
Presentation / Conference
Kingsford-Adaboh, R., Moscoh, D., & Reynisson, J. (2017, August). Coumarin antifungal lead compounds, predicted mechanism of action. Poster presented at XXIV IUCr Congress, Hyderabad International Convention Centre, Hyderabad, India

Introduction: Candida albicans is one of the most common causative fungi infection despite major efforts to control it. C. albicans has emerged as one of the main causes of morbidity and mortality in immunocompromised patients suffering from, e.g., c... Read More about Coumarin antifungal lead compounds, predicted mechanism of action.

Preparation and evaluation of PLGA nanoparticle-loaded biodegradable light-responsive injectable implants as a promising platform for intravitreal drug delivery (2017)
Journal Article
Bisht, R., Jaiswal, J. K., Oliver, V. F., Eurtivong, C., Reynisson, J., & Rupenthal, I. D. (2017). Preparation and evaluation of PLGA nanoparticle-loaded biodegradable light-responsive injectable implants as a promising platform for intravitreal drug delivery. Journal of Drug Delivery Science and Technology, 40, 142-156. https://doi.org/10.1016/j.jddst.2017.06.006

The present study reports on the development of a hybrid system by integrating poly(lactic-co-glycolic)acid nanoparticles (PLGA NPs) into light-responsive in-situ forming injectable implants (ISFIs) for minimally invasive and safe intravitreal peptid... Read More about Preparation and evaluation of PLGA nanoparticle-loaded biodegradable light-responsive injectable implants as a promising platform for intravitreal drug delivery.

New Anti-Seizure (Arylalkyl)azole Derivatives: Synthesis,In VivoandIn SilicoStudies: Anti-Seizure (Arylalkyl)azole Derivatives (2017)
Journal Article
Sari, S., Dalkara, S., Kaynak, F. B., Reynisson, J., Saraç, S., & Karakurt, A. (2017). New Anti-Seizure (Arylalkyl)azole Derivatives: Synthesis,In VivoandIn SilicoStudies: Anti-Seizure (Arylalkyl)azole Derivatives. Archiv der Pharmazie / Chemistry in Life Sciences, 350(6), Article e201700043. https://doi.org/10.1002/ardp.201700043

(Arylalkyl)azoles are a class of antiepileptic compounds including nafimidone, denzimol, and loreclezole (LRZ). Nafimidone and denzimol are thought to inhibit voltage-gated sodium channels (VGSCs) and enhance γ-aminobutyric acid (GABA)-mediated respo... Read More about New Anti-Seizure (Arylalkyl)azole Derivatives: Synthesis,In VivoandIn SilicoStudies: Anti-Seizure (Arylalkyl)azole Derivatives.

Glycophenotype of breast and prostate cancer stem cells treated with thieno[2,3-b]pyridine anticancer compound. (2017)
Journal Article
Reynisson. (2017). Glycophenotype of breast and prostate cancer stem cells treated with thieno[2,3-b]pyridine anticancer compound. Drug Design, Development and Therapy, 759 - 769. https://doi.org/10.2147/DDDT.S121122

Tumor progression may be driven by a small subpopulation of cancer stem cells (CSCs characterized by CD44+/CD24- phenotype). We investigated the influence of a newly developed thienopyridine anticancer compound (3-amino-5-oxo-N-naphthyl-5,6,7, 8-tetr... Read More about Glycophenotype of breast and prostate cancer stem cells treated with thieno[2,3-b]pyridine anticancer compound..

New Iminodiacetate–Thiosemicarbazone Hybrids and Their Copper(II) Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High Antiproliferative Activity (2017)
Journal Article
Zaltariov, M. F., Hammerstad, M., Arabshahi, H. J., Jovanović, K., Richter, K. W., Cazacu, M., …Arion, V. B. (2017). New Iminodiacetate–Thiosemicarbazone Hybrids and Their Copper(II) Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High Antiproliferative Activity. Inorganic Chemistry, 56(6), 3532-3549. https://doi.org/10.1021/acs.inorgchem.6b03178

As ribonucleotide reductase (RNR) plays a crucial role in nucleic acid metabolism, it is an important target for anticancer therapy. The thiosemicarbazone Triapine is an efficient R2 inhibitor, which has entered ∼20 clinical trials. Thiosemicarbazone... Read More about New Iminodiacetate–Thiosemicarbazone Hybrids and Their Copper(II) Complexes Are Potential Ribonucleotide Reductase R2 Inhibitors with High Antiproliferative Activity.

Synthesis and antiproliferative activity of 2-chlorophenyl carboxamide thienopyridines (2016)
Journal Article
van Rensburg, M., Leung, E., Haverkate, N. A., Eurtivong, C., Pilkington, L. I., Reynisson, J., & Barker, D. (2017). Synthesis and antiproliferative activity of 2-chlorophenyl carboxamide thienopyridines. Bioorganic and Medicinal Chemistry Letters, 27(2), 135-138. https://doi.org/10.1016/j.bmcl.2016.12.009

3-Amino-2-arylcarboxamide-thieno[2,3-b]pyridines are a known class of antiproliferative compounds with activity against the phospholipase C enzyme. To further investigate the structure activity relationships of these derivatives a series of analogues... Read More about Synthesis and antiproliferative activity of 2-chlorophenyl carboxamide thienopyridines.

3-Amino-thieno[2,3-b]pyridines as microtubule-destabilising agents: Molecular modelling and biological evaluation in the sea urchin embryo and human cancer cells (2016)
Journal Article
Eurtivong, C., Semenov, V., Semenova, M., Konyushkin, L., Atamanenko, O., Reynisson, J., & Kiselyov, A. (2017). 3-Amino-thieno[2,3-b]pyridines as microtubule-destabilising agents: Molecular modelling and biological evaluation in the sea urchin embryo and human cancer cells. Bioorganic and Medicinal Chemistry, 25(2), 658-664. https://doi.org/10.1016/j.bmc.2016.11.041

A series of 3-amino-thieno[2,3-b]pyridines was prepared and tested in a phenotypic sea urchin embryo assay to identify potent and specific molecules that affect tubulin dynamics. The most active compounds featured a tricyclic core ring system with a... Read More about 3-Amino-thieno[2,3-b]pyridines as microtubule-destabilising agents: Molecular modelling and biological evaluation in the sea urchin embryo and human cancer cells.

Coumarin Antifungal Lead Compounds from Millettia thonningii and Their Predicted Mechanism of Action (2016)
Journal Article
Reynisson. (2016). Coumarin Antifungal Lead Compounds from Millettia thonningii and Their Predicted Mechanism of Action. Molecules, https://doi.org/10.3390/molecules21101369

Fungal pathogens continue to pose challenges to humans and plants despite efforts to control them. Two coumarins, robustic acid and thonningine-C isolated from Millettia thonningii, show promising activity against the fungus Candida albicans with min... Read More about Coumarin Antifungal Lead Compounds from Millettia thonningii and Their Predicted Mechanism of Action.

Synthesis of 3-Amino-2-carboxamide Tetrahydropyrrolo[2,3-b]quinolines (2016)
Journal Article
Barker, D., Pilkington, L., Haverkate, N., van Rensburg, M., Reynisson, J., & Leung, E. (in press). Synthesis of 3-Amino-2-carboxamide Tetrahydropyrrolo[2,3-b]quinolines. SYNLETT, 27(20), 2811-2814. https://doi.org/10.1055/s-0036-1588619

This article communicates the first synthesis of 3-amino-2-carboxamide pyrrolo[2,3-b]quinolines and fused-ring pyrrolopyridines in an efficient synthesis via a Thorpe–Ziegler transformation. The reported synthetic route allows for a wide range of nit... Read More about Synthesis of 3-Amino-2-carboxamide Tetrahydropyrrolo[2,3-b]quinolines.

New inhibitors of tyrosyl-DNA phosphodiesterase I (Tdp 1) combining 7-hydroxycoumarin and monoterpenoid moieties (2016)
Journal Article
Khomenko, T., Zakharenko, A., Odarchenko, T., Arabshahi, H. J., Sannikova, V., Zakharova, O., …Lavrik, O. (2016). New inhibitors of tyrosyl-DNA phosphodiesterase I (Tdp 1) combining 7-hydroxycoumarin and monoterpenoid moieties. Bioorganic and Medicinal Chemistry, 24(21), 5573-5581. https://doi.org/10.1016/j.bmc.2016.09.016

A number of derivatives of 7-hydroxycoumarins containing aromatic or monoterpene substituents at hydroxy-group were synthesized based on a hit compound from a virtual screen. The ability of these compounds to inhibit tyrosyl-DNA phosphodiesterase I (... Read More about New inhibitors of tyrosyl-DNA phosphodiesterase I (Tdp 1) combining 7-hydroxycoumarin and monoterpenoid moieties.

Radical Chemistry and Cytotoxicity of Bioreductive 3-Substituted Quinoxaline Di-N-Oxides (2016)
Journal Article
Anderson, R. F., Yadav, P., Shinde, S. S., Hong, C. R., Pullen, S. M., Reynisson, J., …Hay, M. P. (2016). Radical Chemistry and Cytotoxicity of Bioreductive 3-Substituted Quinoxaline Di-N-Oxides. Chemical Research in Toxicology, 29(8), 1310-1324. https://doi.org/10.1021/acs.chemrestox.6b00133

The radical chemistry and cytotoxicity of a series of quinoxaline di-N-oxide (QDO) compounds has been investigated to explore the mechanism of action of this class of bioreductive drugs. A series of water-soluble 3-trifluoromethyl (4–10), 3-phenyl (1... Read More about Radical Chemistry and Cytotoxicity of Bioreductive 3-Substituted Quinoxaline Di-N-Oxides.

Ferrocenyl Paclitaxel and Docetaxel Derivatives: Impact of an Organometallic Moiety on the Mode of Action of Taxanes (2016)
Journal Article
Wieczorek, A., Błauż, A., Żal, A., Arabshahi, H. J., Reynisson, J., Hartinger, C. G., …Plażuk, D. (2016). Ferrocenyl Paclitaxel and Docetaxel Derivatives: Impact of an Organometallic Moiety on the Mode of Action of Taxanes. Chemistry - A European Journal, 22(32), 11413-11421. https://doi.org/10.1002/chem.201601809

A series of ferrocenyl analogues and derivatives of paclitaxel and docetaxel were synthesised and assayed for their antiproliferative/cytotoxic effects, impact on the cell cycle distribution and ability to induce tubulin polymerisation. The replaceme... Read More about Ferrocenyl Paclitaxel and Docetaxel Derivatives: Impact of an Organometallic Moiety on the Mode of Action of Taxanes.

Identification of anticancer agents based on the thieno[2,3-b]pyridine and 1H-pyrazole molecular scaffolds (2016)
Journal Article
Eurtivong, C., Reynisdóttir, I., Kuczma, S., Furkert, D. P., Brimble, M. A., & Reynisson, J. (2016). Identification of anticancer agents based on the thieno[2,3-b]pyridine and 1H-pyrazole molecular scaffolds. Bioorganic and Medicinal Chemistry, 24(16), 3521-3526. https://doi.org/10.1016/j.bmc.2016.05.061

Structural similarity search of commercially available analogues of thieno[2,3-b]pyridine and 1H-pyrazole derivatives, known anticancer agents, resulted in 717 hits. These were docked into the phosphoinositide specific-phospholipase C (PLC) binding p... Read More about Identification of anticancer agents based on the thieno[2,3-b]pyridine and 1H-pyrazole molecular scaffolds.

Hydration Free Energy as a Molecular Descriptor in Drug Design: A Feasibility Study (2016)
Journal Article
Zafar, A., & Reynisson, J. (2016). Hydration Free Energy as a Molecular Descriptor in Drug Design: A Feasibility Study. Molecular Informatics, 35(5), 207-214. https://doi.org/10.1002/minf.201501035

In this work the idea was investigated whether calculated hydration energy (ΔGhyd) can be used as a molecular descriptor in defining promising regions of chemical space for drug design. Calculating ΔGhyd using the Density Solvation Model (SMD) in con... Read More about Hydration Free Energy as a Molecular Descriptor in Drug Design: A Feasibility Study.

Evidence that phospholipase C is involved in the antitumour action of NSC768313, a new thieno[2,3-b]pyridine derivative. (2016)
Journal Article
Reynisson. (2016). Evidence that phospholipase C is involved in the antitumour action of NSC768313, a new thieno[2,3-b]pyridine derivative. Cancer cell international, 18 - ?. https://doi.org/10.1186/s12935-016-0293-6

BACKGROUND: The thieno[2,3-b]pyridines were discovered by virtual high throughput screening as potential inhibitors of phospholipase C (PLC) isoforms and showed potent growth inhibitory effects in National Cancer Institute's human tumour cell line pa... Read More about Evidence that phospholipase C is involved in the antitumour action of NSC768313, a new thieno[2,3-b]pyridine derivative..

Synthesis and cytotoxicity of thieno[2,3-b]quinoline-2-carboxamide and cycloalkyl[b]thieno[3,2-e]pyridine-2-carboxamide derivatives (2016)
Journal Article
Leung, E., Pilkington, L. I., van Rensburg, M., Jeon, C. Y., Song, M., Arabshahi, H. J., …Barker, D. (2016). Synthesis and cytotoxicity of thieno[2,3-b]quinoline-2-carboxamide and cycloalkyl[b]thieno[3,2-e]pyridine-2-carboxamide derivatives. Bioorganic and Medicinal Chemistry, 24(5), 1142-1154. https://doi.org/10.1016/j.bmc.2016.01.047

Seventy nine derivatives of thieno[2,3-b]quinolines, tetrahydrothieno[2,3-b]quinoline, dihydrocyclopenta[b]thieno[3,2-e]pyridine, cyclohepta[b]thieno[3,2-e]pyridine and hexahydrocycloocta[b]thieno[3,2-e]pyridine were either synthesized or obtained co... Read More about Synthesis and cytotoxicity of thieno[2,3-b]quinoline-2-carboxamide and cycloalkyl[b]thieno[3,2-e]pyridine-2-carboxamide derivatives.

A predictive multi-linear regression model for organic micropollutants, based on a laboratory-scale column study simulating the river bank filtration process (2015)
Journal Article
Bertelkamp, C., Verliefde, A., Reynisson, J., Singhal, N., Cabo, A., de Jonge, M., & van der Hoek, J. (2016). A predictive multi-linear regression model for organic micropollutants, based on a laboratory-scale column study simulating the river bank filtration process. Journal of Hazardous Materials, 304, 502-511. https://doi.org/10.1016/j.jhazmat.2015.11.003

This study investigated relationships between OMP biodegradation rates and the functional groups present in the chemical structure of a mixture of 31 OMPs. OMP biodegradation rates were determined from lab-scale columns filled with soil from RBF site... Read More about A predictive multi-linear regression model for organic micropollutants, based on a laboratory-scale column study simulating the river bank filtration process.

Defining Known Drug Space Using DFT (2015)
Journal Article
Matuszek, A. M., & Reynisson, J. (2016). Defining Known Drug Space Using DFT. Molecular Informatics, 35(2), 46-53. https://doi.org/10.1002/minf.201500105

A density functional theory (DFT) study was performed on a collection of clinically approved drugs, or Known Drug Space (KDS), to determine the statistical distribution of four properties: dipole moment (DM), polarisability (POL), ionisation potentia... Read More about Defining Known Drug Space Using DFT.

A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues (2015)
Journal Article
Arabshahi, H. J., van Rensburg, M., Pilkington, L. I., Jeon, C. Y., Song, M., Gridel, L., …Reynisson, J. (in press). A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues. MedChemComm, 6(11), 1987-1997. https://doi.org/10.1039/c5md00245a

The anticancer activity of the thieno[2,3-b]pyridines was explored by altering the ring size of the cyclo-aliphatic moiety. Five-, six-, seven- and eight-membered derivatives were tested against the NCI60 tumour cell panel. According to this assay th... Read More about A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues.

Synthesis and biological evaluation of novel tyrosyl-DNA phosphodiesterase 1 inhibitors with a benzopentathiepine moiety (2015)
Journal Article
Zakharenko, A., Khomenko, T., Zhukova, S., Koval, O., Zakharova, O., Anarbaev, R., …Lavrik, O. (2015). Synthesis and biological evaluation of novel tyrosyl-DNA phosphodiesterase 1 inhibitors with a benzopentathiepine moiety. Bioorganic and Medicinal Chemistry, 23(9), 2044-2052. https://doi.org/10.1016/j.bmc.2015.03.020

Tyrosyl-DNA phosphodiesterase 1 (TDP1) is a promising target for antitumor therapy based on Top1 poison-mediated DNA damage. Several novel benzopentathiepines were synthesized and tested as inhibitors of TDP1 using a new oligonucleotide-based fluores... Read More about Synthesis and biological evaluation of novel tyrosyl-DNA phosphodiesterase 1 inhibitors with a benzopentathiepine moiety.

Half-Sandwich Ruthenium(II) Biotin Conjugates as Biological Vectors to Cancer Cells (2015)
Journal Article
Babak, M. V., Plażuk, D., Meier, S. M., Arabshahi, H. J., Reynisson, J., Rychlik, B., …Hartinger, C. G. (2015). Half-Sandwich Ruthenium(II) Biotin Conjugates as Biological Vectors to Cancer Cells. Chemistry - A European Journal, 21(13), 5110-5117. https://doi.org/10.1002/chem.201403974

Ruthenium(II)–arene complexes with biotin-containing ligands were prepared so that a novel drug delivery system based on tumor-specific vitamin-receptor mediated endocytosis could be developed. The complexes were characterized by spectroscopic method... Read More about Half-Sandwich Ruthenium(II) Biotin Conjugates as Biological Vectors to Cancer Cells.

Target profiling of an antimetastatic RAPTA agent by chemical proteomics: relevance to the mode of action. (2015)
Journal Article
Reynisson. (2015). Target profiling of an antimetastatic RAPTA agent by chemical proteomics: relevance to the mode of action. Chemical Science, 2449 - 2456. https://doi.org/10.1039/c4sc03905j

The clinical development of anticancer metallodrugs is often hindered by the elusive nature of their molecular targets. To identify the molecular targets of an antimetastatic ruthenium organometallic complex based on 1,3,5-triaza-7-phosphaadamantane... Read More about Target profiling of an antimetastatic RAPTA agent by chemical proteomics: relevance to the mode of action..

Virtual screening for novel Atg5–Atg16 complex inhibitors for autophagy modulation (2014)
Journal Article
Robinson, E., Leung, E., Matuszek, A. M., Krogsgaard-Larsen, N., Furkert, D. P., Brimble, M. A., …Reynisson, J. (in press). Virtual screening for novel Atg5–Atg16 complex inhibitors for autophagy modulation. MedChemComm, 6(1), 239-246. https://doi.org/10.1039/c4md00420e

Two hit compounds (14 and 62) were identified using virtual high throughput screening (vHTS) inhibiting the autophagy process in A2780 ovarian cancer cells. The expression levels of the LC3-II and p62 autophagy marker proteins were monitored using We... Read More about Virtual screening for novel Atg5–Atg16 complex inhibitors for autophagy modulation.

Anticancer Ruthenium(η6-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives (2014)
Journal Article
Aman, F., Hanif, M., Siddiqui, W. A., Ashraf, A., Filak, L. K., Reynisson, J., …Hartinger, C. G. (2014). Anticancer Ruthenium(η6-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives. Organometallics, 33(19), 5546-5553. https://doi.org/10.1021/om500825h

Oxicams are a versatile family of heterocyclic compounds, and the two representatives meloxicam and piroxicam are widely used drugs for the treatment of a variety of inflammatory and rheumatic diseases in humans. As cancer-associated inflammation is... Read More about Anticancer Ruthenium(η6-p-cymene) Complexes of Nonsteroidal Anti-inflammatory Drug Derivatives.

Fragmentation of the quinoxaline N-oxide bond to the ˙OH radical upon one-electron bioreduction (2014)
Journal Article
Yadav, P., Marshall, A. J., Reynisson, J., Denny, W. A., Hay, M. P., & Anderson, R. F. (in press). Fragmentation of the quinoxaline N-oxide bond to the ˙OH radical upon one-electron bioreduction. Chemical Communications, 50(89), 13729-13731. https://doi.org/10.1039/c4cc05657d

The ˙OH radical is released from 3-trifluoromethyl-quinoxaline 1,4-dioxides upon one-electron reduction by cytochrome P450 oxidoreductase. This process effectively competes with back oxidation of the intermediate radical anion by oxygen and underlies... Read More about Fragmentation of the quinoxaline N-oxide bond to the ˙OH radical upon one-electron bioreduction.

Synthesis and cytotoxicity of thieno[2,3-b]pyridine and furo[2,3-b]pyridine derivatives (2014)
Journal Article
Hung, J. M., Arabshahi, H. J., Leung, E., Reynisson, J., & Barker, D. (2014). Synthesis and cytotoxicity of thieno[2,3-b]pyridine and furo[2,3-b]pyridine derivatives. European Journal of Medicinal Chemistry, 86, 420-437. https://doi.org/10.1016/j.ejmech.2014.09.001

Forty seven thieno[2,3-b]pyridines-2-carboxamides, furo[2,3-b]pyridines-2-carboxamides and tetrahydrothieno[2,3-b]quinolones-2-carboxamides derivatives were synthesized and tested for their antiproliferative activity against the NCI-60 cell lines. Th... Read More about Synthesis and cytotoxicity of thieno[2,3-b]pyridine and furo[2,3-b]pyridine derivatives.

The effect of a phospholipase C gamma inhibitor on the proliferation and phenotype of Du145 prostate cancer cells (2014)
Presentation / Conference
Muzinic, N. R., Mastelic, A., Markotic, A., Culic, V. C., Ross, A., Vuica-Ross, M., …Reynisson, J. (2014, August). The effect of a phospholipase C gamma inhibitor on the proliferation and phenotype of Du145 prostate cancer cells. Poster presented at FEBS EMBO 2014 Conference, Paris, France

Introduction: Prostate cancer remains the second most common cause of cancer related death among men, highlighting the need for new therapies. Many cancer cellular functions have been dis-covered to be regulated by phospholipase C (PLC) gamma activat... Read More about The effect of a phospholipase C gamma inhibitor on the proliferation and phenotype of Du145 prostate cancer cells.

Sorption and biodegradation of organic micropollutants during river bank filtration: A laboratory column study (2014)
Journal Article
Bertelkamp, C., Reungoat, J., Cornelissen, E., Singhal, N., Reynisson, J., Cabo, A., …Verliefde, A. (2014). Sorption and biodegradation of organic micropollutants during river bank filtration: A laboratory column study. Water Research, 52, 231-241. https://doi.org/10.1016/j.watres.2013.10.068

This study investigated sorption and biodegradation behaviour of 14 organic micropollutants (OMP) in soil columns representative of the first metre (oxic conditions) of the river bank filtration (RBF) process. Breakthrough curves were modelled to dif... Read More about Sorption and biodegradation of organic micropollutants during river bank filtration: A laboratory column study.

Characterisation of radicals formed by the triazine 1,4-dioxide hypoxia-activated prodrug, SN30000 (2014)
Journal Article
Anderson, R. F., Yadav, P., Patel, D., Reynisson, J., Tipparaju, S. R., Guise, C. P., …Hay, M. P. (in press). Characterisation of radicals formed by the triazine 1,4-dioxide hypoxia-activated prodrug, SN30000. Organic and Biomolecular Chemistry, 12(21), 3386-3392. https://doi.org/10.1039/c4ob00236a

The radical species underlying the activity of the bioreductive anticancer prodrug, SN30000, have been identified by electron paramagnetic resonance and pulse radiolysis techniques. Spin-trapping experiments indicate both an aryl-type radical and an... Read More about Characterisation of radicals formed by the triazine 1,4-dioxide hypoxia-activated prodrug, SN30000.

The development of thieno[2,3-b]pyridine analogues as anticancer agents applying in silico methods (2013)
Journal Article
Arabshahi, H. J., Leung, E., Barker, D., & Reynisson, J. (2014). The development of thieno[2,3-b]pyridine analogues as anticancer agents applying in silico methods. MedChemComm, 5(2), 186. https://doi.org/10.1039/c3md00320e

The chemical space surrounding a class of thieno[2,3-b]pyridines was investigated by testing their commercially available derivatives against the NCI60 panel of human tumour cell lines. The results from the nineteen analogues revealed that ortho- and... Read More about The development of thieno[2,3-b]pyridine analogues as anticancer agents applying in silico methods.

The effect of a thieno[2,3-b]pyridine PLC-γ inhibitor on the proliferation, morphology, migration and cell cycle of breast cancer cells (2013)
Journal Article
Leung, E., Hung, J. M., Barker, D., & Reynisson, J. (in press). The effect of a thieno[2,3-b]pyridine PLC-γ inhibitor on the proliferation, morphology, migration and cell cycle of breast cancer cells. MedChemComm, 5(1), 99-106. https://doi.org/10.1039/c3md00290j

3-Amino-N-(3-chlorophenyl)-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (compound 1) is a putative phosphoinositide specific-phospholipase C-γ (PLC-γ) enzyme inhibitor. This enzyme is a plausible anticancer target linked to cell motil... Read More about The effect of a thieno[2,3-b]pyridine PLC-γ inhibitor on the proliferation, morphology, migration and cell cycle of breast cancer cells.

A new precursor for conducting polymer-based brush interfaces with electroactivity in aqueous solution (2012)
Journal Article
Strover, L. T., Malmström, J., Laita, O., Reynisson, J., Aydemir, N., Nieuwoudt, M. K., …Travas-Sejdic, J. (2013). A new precursor for conducting polymer-based brush interfaces with electroactivity in aqueous solution. Polymer, 54(4), 1305-1317. https://doi.org/10.1016/j.polymer.2012.11.083

We present the synthesis of a novel conducting polymer (CP) incorporating both pyrrole and thiophene units in its monomer, which is also substituted with an initiator for grafting of sidechains by atom-transfer radical polymerisation (ATRP). The prec... Read More about A new precursor for conducting polymer-based brush interfaces with electroactivity in aqueous solution.

DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems (2012)
Journal Article
Hume, P. A., Brimble, M. A., & Reynisson, J. (2013). DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems. Computational and Theoretical Chemistry, 1005, 9-15. https://doi.org/10.1016/j.comptc.2012.10.022

Mitomycin C is a DNA alkylating agent activated by bioreduction. It has been in clinical use against a range of solid tumours since the 1960s. Its DNA adduct formation mechanism has been extensively studied and it therefore presents an excellent test... Read More about DNA adduct formation of mitomycin C. A test case for DFT calculations on model systems.