Discovery of bioactive compounds from medicinal plants: insights into Wrightia tinctoria as a potential...

Staphylococcus aureus, a major human pathogen, exhibits strong survival abilities both inside and outside host cells. The increasing prevalence of antibiotic-resistant strains presents a major challenge to modern medicine. Bioactive compounds from medicinal plants represent a potential alternative, owing to their diverse secondary metabolites. This study employed in silico docking and molecular dynamics simulations to identify bioactive compounds from medicinal plants targeting the virulence protein clumping factor A (ClfA) of S. aureus. Phytocompounds from Breynia retusa, Hemigraphis alternata, Imperata cylindrica, Oldenlandia corymbosa, Sida rhombifolia, Scoparia dulcis, Tephrosia purpurea, and Wrightia tinctoria were screened for pharmacokinetic properties, followed by molecular docking and dynamics simulations. Indirubin from W. tinctoria exhibited strong binding affinity for ClfA, with stable interactions confirmed by molecular dynamics simulations. Antibacterial assays using fresh and dry W. tinctoria leaf extracts demonstrated significant inhibition of S. aureus. GC-MS analysis identified 50 bioactive compounds, further supporting the plant's potential as a natural antimicrobial source. These findings highlight W. tinctoria, particularly indirubin as a promising candidates for developing anti-staphylococcal and wound-healing agents, warranting further in vivo validation.

The online version contains supplementary material available at 10.1007/s40203-025-00545-9.