Molecular modeling and biological investigation of novel s-triazine linked benzothiazole and coumarin hybrids as antimicrobial and antimycobacterial agents.

A novel series of s-triazine linked benzothiazole and coumarin hybrids ( and were synthesized and characterized by IR, NMR, and mass spectrometry. The compound's antibacterial and antimycobacterial activities were also evaluated. Remarkable antibacterial activity with MIC in the range of 12.5-62.5 μM and antifungal activity of 100-200 μM were demonstrated by antimicrobial analysis. Compounds 6b, 6d, 7b, 7d, and 8a strongly inhibited all bacterial strains, while 6b, 6c, and 7d had good to moderate efficacy against M. tuberculosis H37Rv. Synthesized hybrids are observed in the active pocket of the S. aureus dihydropteroate synthetase enzyme, according to a molecular docking investigations. Among the docked compounds, had a strong interaction and a greater binding affinity, and the dynamic stability of protein-ligand complexes was examined using molecular dynamic simulation with various settings at 100 ns. The proposed compounds successfully maintained their molecular interaction and structural integrity inside the dihydropteroate synthase, according to the MD simulation analysis. These analyses supported the antibacterial results of compound , which demonstrated outstanding antibacterial efficacy against all bacterial strains. In the quest for new antibacterial drug-like molecules, compounds and have been identified as promising lead compounds.Communicated by Ramaswamy H. Sarma.