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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.