In Silico Approach Towards the Prediction of Drug-Likeness, In Vitro Microbial Investigation and Formation of Dihydropyrrolone Conjugates

Benzotriazole and 2-thioxo-1,3,4- Oxadiazole are very important moieties clubbed with other heterocyclic compounds to get better biological activity. After knowing importance and medicinal value of these heterocyclic compounds, we have synthesized a library of 2-substituted-1-(2-(5-((5-5-benzoyl-1H-benzo[d][1,2,3]triazole-1-yl)methyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl) acetamido)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acids from 1H-benzo[d][1,2,3] triazole-5-yl)(phenyl)methanone. Newly synthesized compounds were characterized by 1H NMR, 13C NMR, elemental analysis and mass spectral studies. All the compounds were investigated for them in silico ADME prediction properties, in vitro antibacterial activity against four bacterial strains, antifungal activity against two fungal strains and antimycobacterial activity against H37Rv . All the compounds showed good to moderate activity against the bacterial strain. Among all compounds, 6b and 6f were found to be better antimycobacterial agents compared to standard drug Ciprofloxacin and Pyrazinamide whereas 6a, 6b and 6e were found to be excellent antifungal and antibacterial agent compared standard drugs Clotrimazole and Ciprofloxacin. The synthesized compounds also studied for their in-silico properties and showed good drug-likeness properties.