Molecular Docking and Antimicrobial Study of Selected Plant Extracts Against Pathogenic Bacteria Involved in Bedsore

Abstract

The increasing prevalence of antimicrobial resistance has necessitated the exploration of natural products as alternative therapeutic agents. In this study, the bark extracts of three Himalayan conifers—Pinus roxburghii, Cedrus deodara, and Abies pindrow—were evaluated for their antibacterial activity and molecular docking potential. Crude extracts were prepared using ethanol, methanol, and distilled water, and tested against Staphylococcus aureus and Pseudomonas aeruginosa through disc diffusion and well diffusion methods. Results indicated moderate to strong inhibition, with P. roxburghii (methanolic extract) showing the highest zone of inhibition (21 mm) against P. aeruginosa, while A. pindrow and C. deodara also demonstrated measurable activity. In parallel, molecular docking studies were performed using MOE software to assess the interaction of selected phytochemicals with bacterial protein targets. Compounds such as apigenin, isovelleral, and phosphoamino-phosphonic acid-adenylate ester exhibited strong binding affinities (MOE scores up to –6.19), supported by stable ligand–protein interactions. Drug-likeness analysis using SwissADME confirmed compliance with Lipinski and related rules for several compounds, though variability in bioavailability was observed. Findings suggested that these Himalayan conifers are promising sources of bioactive compounds with potential antibacterial properties, supporting their ethnomedicinal use and highlighting candidates for further preclinical drug development.