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Title: | Prediction of the antiinflammatory activity of new s-alkyl derivatives of 1,2,4-triazol-3-thiones using the PASS computer program and molecular docking |
Authors: | Chalenko, N. M. Syrovaya, A. O. Kobzar, N. P. Rakhimova, M. V. Sych, I. A. Sych, I. V. Чаленко, Н. М. Сирова, Г. О. Сыровая, А. О. Кобзар, Н. П. Рахімова, М. В. Рахимова, М. В. Сич, І. А. Сыч, И. А. Сыч, И. В. Сич, І. В. |
Keywords: | 1,2,4-triazol-3-thiones;antiinflammatory activity;COX-2;molecular docking;PASS |
Issue Date: | 2020 |
Bibliographic description (Ukraine): | Prediction of the antiinflammatory activity of new s-alkyl derivatives of 1,2,4-triazol-3-thiones using the PASS computer program and molecular docking / N. M. Chalenko, A. O. Syrovaya, N. P. Kobzar, M. V. Rakhimova, I. A. Sych, I. V. Sych // Borneo Journal of Pharmacy. – 2020. – Vol. 3 (1). – P. 36-43. |
Abstract: | The strategy of rational approaches to the search for selective COX-2 inhibitors as potential antiinflammatory agents has been proposed and elaborated. It is based on the use of PASS-prediction and molecular docking. The choice of the basic structure of 4-amino-3-thio-1,2,4-triazole as a promising object of chemical modification has been substantiated. Using a modification of the primary molecule, a virtual library of S-derivatives of 5-substituted 4-amino(pyrrol)3-thio-4H1,2,4-triazoles in the amount of 100 compounds (ten groups) has been obtained by introducing various pharmacophore fragments. Based on the analysis of the results of the PASS-prediction and molecular docking, six of the ten planned groups of compounds have been selected for the synthesis as promising selective COX-2 inhibitors. The reliability of the prediction results has already been confirmed for one of the promising group 4-amino-5-(pyridine-4-yl)-1,2,4-triazole (4Н)-3-yl-thioacetamides. |
URI: | http://dspace.nuph.edu.ua/handle/123456789/22308 |
Appears in Collections: | Наукові публікації кафедри медичної хiмiї |
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1082-Article Text-4990-2-10-20200312.pdf | 497,63 kB | Adobe PDF | View/Open |
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