Exploring Glehniae Radix Compounds for Targeting Bacterial Replication and Antibiotic Efflux

Background: The rise of multidrug-resistant (MDR) bacterial strains, especially in Escherichia coli, poses a serious challenge to public health due to the limited efficacy of existing antibiotics. Two key resistance mechanisms include the activity of bacterial DNA gyrase and efflux pump proteins such as AcrA, both of which contribute to treatment failure. Natural products offer a valuable reservoir of bioactive compounds that can serve as potential antimicrobial agents. Objective: To evaluate the antibacterial potential of selected phytochemicals from Glehniae Radix by targeting bacterial DNA gyrase and AcrA efflux pump proteins, and to assess their binding characteristics, pharmacokinetic profiles, and drug-likeness properties. Methods: Eight bioactive compounds from Glehniae Radix were selected based on reported antimicrobial potential. The target proteins, DNA gyrase (gyrA) and efflux pump (acrA), were validated through STRING-based network analysis. Their 3D structures were retrieved from the Protein Data Bank (PDB IDs: 5L3J and 1T9Y). Protein and ligand preparations were performed, followed by interaction studies. Binding affinities, interacting amino acids, and 3D interaction profiles were analyzed using visualization tools. Pharmacokinetic properties were predicted using SwissADME.