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

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

Fundamentals of bioorganic chemistry

The Manual includes basic topics in Bioorganic Chemistry according to ECTS: structure and chemical properties of biologically active compounds - carbohydrates, carboxylic acids and their functional derivatives, lipids, α-amino acids, peptides, proteins, biologically active heterocycles, nucleosides, nucleotides, and nucleic acids. The current concepts on the theoretical fundamentals of electronic structure and reactivity of main classes of bioorganic compounds are presented. Much attention is paid to the biological activity of organic substances. The manual is intended for the students of the faculty of medicine and the faculty of dentistry. No part of this publication may be reproduced or transmitted in any form or by any means without the prior permission of the Authors