In silico study of Spatholobus littoralis Hassk. wood compounds on p38 mitogen-activated protein kinase receptor

The Spatholobus littoralis Hassk. wood (SLW) is traditionally used for various ailments, including as anticancer. The study aimed to examine SL wood compounds as anticancer agents through the apoptosis mechanism mediated by the p38 mitogen-activated protein kinase (3HEG) with an in silico approach. Ten SLW compounds were chosen based on structure similarity with sorafenib. The ligands and receptor were prepared with Discovery Studio Visualizer (DSV), while AutoDockTools were used to examine the ligand–receptor binding. The method was validated to obtain binding affinity values (ΔG). The interactions and pharmacokinetic profiled with DSV and ADMETLab 3.0. The results showed that the ΔG’s of SLW compounds were in range -1.74 to -0.10 kcal/mol, compared to sorafenib − 10.50 kcal/mol. The molecular visualization revealed hydrophobic bond interactions between formononetin and p38’s residues on TYR182, LYS118, and VAL183. Among SLW’s compounds, the formononetin’s pharmacokinetic analysis indicated favorable bioavailability and Lipinski’s rule compliance. These findings suggest that flavonoid formononetin has promising potential as a p38 kinase inhibitor, although further work is needed to demonstrate its efficacy.