In silico Screening of Plant-Derived Natural Compounds as Potential Inhibitors of DNA Gyrase Subunit A of Escherichia coli

The rapid emergence of antibiotic-resistant Escherichia coli strains created an urgent need for novel antibacterial agents. DNA gyrase subunit A (GyrA) is an essential drug target enzyme involved in bacterial DNA replication. In the present study, an in silico approach was employed by screening plant-derived natural compounds as potential E. coli GyrA inhibitors. The three-dimensional structure of GyrA was retrieved from the Protein Data Bank and prepared for molecular docking. A total of ten phytochemicals with reported antimicrobial properties were selected and docked against the target protein using AutoDock Vina. The binding affinities and molecular interactions were analyzed to identify lead compounds. Drug-likeness and ADMET properties were calculated using SwissADME and pkCSM tools. Amongst the screened compounds, quercetin, berberine, and luteolin showed strong binding affinities and favorable interaction profiles comparable to standard antibiotics. ADMET analysis has identified acceptable pharmacokinetic properties for the top-scoring compounds. This study infers that the selected natural compounds could be promising lead molecules for developing novel antibacterial agents targeting DNA gyrase A of E. coli.