GC-MS metabolite profiling and computational ranking of Butea monosperma and their predicted contribution to antimicrobial activity against MRSA

Abstract

Multi-drug resistance is a critical global health concern, exacerbated by the overuse of antibiotics, particularly during the current pandemic. Among various drug-resistant bacteria, Methicillin-resistant Staphylococcus aureus (MRSA) poses a significant threat to public health. To combat drug-resistant microbes, the scientific community is exploring various strategies. This study investigates potential bioactive compound from Butea monosperma against MRSA. A total of 27 phytochemicals were identified through GC-MS analysis, of which 20 demonstrated interactions with the cell wall-synthesizing and drug resistance-associated STK1 protein of MRSA. Molecular docking studies using the AutoDock program revealed a maximum docking efficiency of −6.7, with hydrogen, alkyl, pi, and sigma bonds being common interaction types between ligands and the target protein. Further evaluation of selected compounds was conducted using the SwissADME program to assess their physicochemical properties, pharmacokinetics, drug-likeness, medicinal chemistry, and water solubility. Bioavailability radar analysis, the boiled egg model, gastrointestinal absorption, and blood-brain barrier penetration studies, followed by the validation of molecules, confirmed that N-[5-(3-Hydroxy-2-methylpropenyl)-1,3,4,5-tetrahydrobenzo[cd]indol-3-yl]-N-methylacetamide, 5-Methoxy-3,7-dihydroxyflavanone, and Dibutyl phthalate were the most promising molecules against MRSA. Further pharmaceutical investigations are required to assess their potential for drug development. © 2026 Phytochemical Society of Europe