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

Natalya Mykolaivna Chalenko (1) , Anna Olegovna Syrovaya (2) , Natalya P Kobzar (3) , Maryna V Rakhimova (4) , Irina A Sych (5) , Igor Vladimirovich Sych (6)
(1) Kharkiv National Medical University , Ukraine
(2) Kharkiv National Medical University , Ukraine
(3) National University of Pharmacy , Ukraine
(4) National University of Pharmacy , Ukraine
(5) National University of Pharmacy , Ukraine
(6) Hon. Prof. M. S. Bokarius Kharkiv Research Institute of Forensic Examinations , Ukraine


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-4H-1,2,4-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.

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Natalya Mykolaivna Chalenko
Anna Olegovna Syrovaya
Natalya P Kobzar
Maryna V Rakhimova
Irina A Sych
Igor Vladimirovich Sych (Primary Contact)
Chalenko NM, Syrovaya AO, Kobzar NP, Rakhimova MV, Sych IA, Sych IV. 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. Borneo J Pharm [Internet]. 2020Feb.27 [cited 2023Sep.30];3(1):36-43. Available from:

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