Staphylococcus aureus and methicillin-resistant Staphylococcus aureus (MRSA) are increasingly prevalent pathogens associated with multidrug-resistant infections in both hospital and community. In this study, we evaluated the antibacterial activity of Jatropha podagrica Hook. extracts collected from Vietnam against S. aureus and MRSA. Among various plant parts, the root extract exhibited the most potent activity, with an MBC/MIC ratio of 2.0, indicating bactericidal properties. To elucidate the mechanism of action and identify potential bioactive constituents, a virtual screening of 43 phytochemicals from J. podagrica was performed against sortase A (SrtA), a key virulence factor of S. aureus, using molecular docking. Among them, luteolin demonstrated the highest binding affinity (ΔG = − 9.3 kcal/mol) and formed multiple stable interactions with catalytically important residues such as His120, Cys184, and Arg197. Further molecular dynamics simulations over 100 ns confirmed the structural stability of the luteolin–SrtA complex, with minimal RMSD fluctuation and sustained hydrogen bonding throughout the simulation. Protein–ligand contact analysis revealed consistent interactions involving hydrogen bonds, hydrophobic contacts, and π-alkyl interactions, supporting a well-anchored and dynamically stable binding pose. In addition, in vitro experiments results showed that luteolin inhibited the growth of S. aureus and MRSA at a MIC of 31.25 µg/mL and showed a bacteriostatic profile with an MBC/MIC ratio > 4.0. This study provides the first comprehensive report on the antibacterial potential of J. podagrica from Vietnam, and highlights luteolin as a promising lead compound targeting bacterial virulence through SrtA inhibition, supporting its further development as an adjunctive or alternative anti-MRSA therapeutic agent.

Natural products represent a valuable source of anticancer agents, although their mechanisms of action are often incompletely understood. In this study, we evaluated the cytotoxic effects of the ethyl acetate (EA) fraction derived from Schima superba bark. The EA fraction exhibited selective cytotoxicity against HepG2 and MCF-7 cancer cells, with minimal effects on normal HEK293 cells, and induced apoptosis as evidenced by time- and dose-dependent activation of caspase-3. Phytochemical profiling by UPLC-QTOF-MS/MS identified 18 major constituents, predominantly phenylethanoid glycosides and triterpenoids. To gain insight into the underlying mechanism, molecular docking, 200 ns molecular dynamics simulations, and MM-PBSA analyses were performed targeting poly (ADP-ribose) polymerase 1 (PARP1) and caspase-3. Among the identified compounds, cistanoside D displayed favorable binding affinity toward both targets, but formed a more stable and energetically favorable complex with PARP1 during molecular dynamics simulations, whereas its interaction with caspase-3 was comparatively weak. These findings suggest that cistanoside D may preferentially interact with PARP1, while the observed activation of caspase-3 is likely associated with downstream apoptotic processes rather than direct enzymatic modulation. This study provides an integrated evaluation of the phytochemical composition and anticancer potential of Schima superba bark extract, and identifies cistanoside D as a promising candidate for further investigation. These results contribute to a better understanding of the molecular basis underlying the bioactivity of this medicinal plant and support its potential as a source of anticancer agents.