Molecular docking, microwave-assisted synthesis, characterization, and preliminary evaluation of the anti-microbial activity of new sulfonamide derivatives of the 1, 2, 4-triazole-3-thiol ring system

Abstract

A new sulfonamide derivative containing a 1,2,4-Triazole-3-thiol ring was synthesized and characterized using FT-IR and 1H-NMR. The microwave-assisted chemical synthesis of the 1,2,4-Triazole-3-thiol ring system resulted in good yield and purity. The synthetic compounds were then subjected to in vitro evaluation for antimicrobial study. All synthetic compounds show high activity against Gram-positive bacteria (S. aureus, S. pneumonia, and B. subtilis) and high activity against Gram-negative bacteria (P. aeruginosa, and H. pylori), with less activity against (N. gonorrhoeae, and E. coli). Also, it shows high activity against fungi (C. albicans). In this study, we utilized computational methods to design new derivatives that target the carbonic anhydrase enzyme of H. pylori (PDB: 4YGF). All the target compounds interact with the enzyme’s active site, resulting in a disturbance of the acid-base balance affecting the virulence and pathogenicity.