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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.

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.

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.

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.