QSAR and Molecular Docking Studies of 5-benzylideno- 2-adamantylthiazol[3,2-b][1,2,4]triazol-6(5H)ones Derivatives as Antimicrobial Activity

Abstract

To overcome the drug resistance and enhance biological activity, hybridization is the best strategy. Hybrids of 1,2,4-triazole were found to be highly active against drug-resistant pathogens and shown potential antibacterial activity. 4 Hence, 1,2,4-triazole and thiazolinone together as a hybrid have been reported to possess Staphylococcus aureus antibacterial activity. 17 Quantitative Structure-Activity relationship (QSAR) is a powerful tool for drug design. It gives an idea about the relationship between chemical structure and biological activity. [18][19] In present study we have attempted to optimize the triazole-thiazolinone pharmacophore for antibacterial activity by two dimensional (2D) and threedimensional Quantitative structure activity relationship (3D QSAR). New compounds were designed by using Combilib tool in V-Life software and were screened by Lipinski filter. The compounds having the Lipinski score of 5 were subjected to the molecular docking process by using the autodock software.