Molecular docking study and antibacterial evaluation of Leucas lavandulifolia Sm. against bacterial DNA gyrase

Abstract

In order to facilitate the development of new drugs and validate established medical applications, plant compounds are studied for their antibacterial potentials in an effort to find safe, natural, and efficient agents that fight microorganisms, including drug-resistant strains. L. lavandulifolia Sm., is traditionally utilized for its medicinal properties and holds potential as an antibacterial agent due to its rich phytochemical composition. This study aims to assess the antibacterial activity of L. lavandulifolia against bacterial DNA gyrase, a crucial enzyme in DNA replication and repair. Using antibacterial assays and molecular docking studies, the effectiveness of L. lavandulifolia extracts against a gram-negative bacterium, E. coli was evaluated. In vitro examining the antibacterial properties of different parts of Leucas lavandulifolia against E. coli revealed that the leaf extract exhibited the highest zone of inhibition. The secondary metabolite of the studied plant baicalin showed as a most potential antibacterial candidate with a hight docking score of −8.7 kCal/mol as compared to other phytocompounds present in the plant. This study concludes the therapeutic potential of L. lavandulifolia and adds to the ongoing efforts to treat antimicrobial resistance pathogens by bridging traditional knowledge with contemporary scientific study.