ABSTRACT Bis‐benzimidazole derivatives are promising antibacterial agents, exhibiting potential to inhibit DNA‐topoisomerase‐IA, a key enzyme in bacterial DNA replication. In this study, docking interaction was employed for the prediction of the ligand bonding affinities of the ligand derivative to DNA‐topoisomerase‐IA. The most effective complex was additionally analyzed using molecular simulations to find its stability and dynamic behavior over time. For the structural stability & flexibility of the enzyme‐drug complexes, RmSd, RmSf, and hydrogen bond distances were simulated. The results revealed that bis‐benzimidazole derivatives effectively stabilize the enzyme–ligand complex, showing favorable dynamic properties and strong hydrogen bonding, which contribute to their antibacterial efficacy. This panoptic study provides a valuable understanding into action mechanism of bis‐benzimidazole derivatives, highlighting their potential as novel antibacterial agents targeting DNA‐topoisomerase‐IA.
Muralidhar et al. (Tue,) studied this question.