DFT and Molecular Docking Studies on Antimicrobial Active Synthetic Derivatives of Benzimidazo-quinazoline

Abstract

The development of new antibiotics is crucial due to the growing global threat posed by microbial diseases and the resulting increase in medication resistance. A nitrogen-containing heterocycle with a variety of pharmacological actions, including antibacterial and anticancer effects, is benzimidazole. This study explores the antimicrobial potential of synthesized compounds of Benzimidazo-quinazoline motifs' subjecting them to molecular docking studies against Dihydroorotase from E. Coli and Thymidylate kinase from Staphylococcus aureus. Compounds L2 and L3 showed strong affinities for Dihydroorotase and Thymidylate kinase, respectively, according to molecular docking, which revealed potential interactions. Although more research on other microbial targets is necessary, the study highlights the potential of benzimidazole-quinazoline in blocking bacterial proteins. DFT calculations suggested that L2 and L3 compounds showed the lowest gap energy and were chemically reactive, and promise to serve as potential anti-microbial drug.  In general, this study represents a noteworthy advancement towards the creation of potent antimicrobial drugs.