In Silico Molecular Docking and In Vitro Antibacterial and Antifungal Study of Newly Synthesized and Characterized Triazole Derivatives via Click Chemistry Approach

Herewith, we have disclosed the in silico molecular docking and in vitro biological evaluation of newly synthesized and characterized triazole derivatives of 2-(4-(((1,4-diphenyl-1H-imidazol-2-yl)thio)methyl)-1H-1,2,3-triazol-1-yl)-N-(4-(3-oxomorpholino)phenyl)acetamide. This novel series of substituted 2-(4-(((1,4-diphenyl-1H-imidazol-2-yl)thio)methyl)-1H-1,2,3-triazol-1-yl)-N-(4-(3-oxomorpholino)phenyl)acetamide was synthesized via a click chemistry method in good yield. The synthesized compounds were screened for in vitro antimicrobial activity Gram+ve (S. aureus, S. pyogenes), Gram–ve (E. coli, P. aeruginosa), and fungal spp. (C. albicans, A. clavatus, and A. niger) against standard drugs. The different studies indicate that novel synthesized compounds possess moderate to good biological activities. The compounds were also screened for in silico molecular docking with the target protein of bacteria (PDB ID: 1JIJ, PDB ID: 4ROT, PDB ID: 1KZN, PDB ID: 4JVI) and fungi (PDB ID: 5C5G, PDB ID: 1IYL, PDB ID: 1UKC) to investigate potential inhibition properties Compounds 9a and 9b showed promising activity and may be considered for further medicinal development.