Design, synthesis, antimicrobial evaluation, and molecular docking of novel chiral urea/thiourea derivatives bearing indole, benzimidazole, and benzothiazole scaffolds

Urea/thiourea derivatives with heteroaromatic scaffolds such as indole, benzimidazole, and benzothiazole were designed, synthesized, and evaluated for their potential antimicrobial activity in vitro assays to establish against B. cereus, S. aureus, E. coli, and P. aeruginosa. Our results indicate that compounds are only active in gram-positive bacteria. Molecular docking studies were carried out for the most efficient compounds to understand the interactions with proteins involved in peptidoglycan synthesis. ADME calculations indicate that these compounds are more likely to be taken via the oral route. In summary, these findings may contribute to the design and development of candidates for more effective therapeutics in biological systems.