Integrated liquid chromatography–high-Resolution mass spectrometry (LC-HRMS) profiling and computational assessment of Tristaniopsis merguensis Griff. leaf extract

This study comprehensively investigated the antibacterial properties of T. merguensis Griff. leaf part using a combination of in vitro and in silico analysis. The ethyl acetate (EtOAc) extract demonstrated good antibacterial activity and was identified by LC-HRMS, showing significant effectiveness against S. aureus and E. coli with MIC values of 2500 and 10,000 μg/mL, respectively. Molecular docking revealed that both 5,7-dihydroxy-2-(3-hydroxyphenyl)-6,8-dimethylchroman-4-one and 7-methoxy-5–3’−4’-trihydroxyflavone exhibited the highest affinity and favourable binding interactions with DNA-gyrase, with values of −8.1630 kcal/mol for the 3G7B protein and −7.5680 kcal/mol for the 1KZN protein, respectively. These findings could provide valuable insight for advancing our understanding of the discovery of new multidrug-resistant antibacterial candidates

Antibacterial activity · Bacteria · Biology · Chromatography · Geography · High resolution · Liquid chromatography–mass spectrometry · Mass spectrometry · Profiling (computer programming) · Analytical Chemistry and Chromatography · Chemistry · Computer Science · Essential Oils and Antimicrobial Activity · Phytochemistry and Biological Activities