In Silico Molecular Docking and Dynamics Analysis of Beluntas (Pluchea indica) Metabolites Against Streptococcus mutans Sortase A as a Potential Anti-Caries Agent

Dental caries, caused primarily by Streptococcus mutans, is a major oral health issue worldwide. Sortase A (SrtA), a transpeptidase enzyme, plays a key role in bacterial adhesion and colonization, making it a potential target for caries prevention. This study aims to investigate the antibacterial potential of beluntas leaf (Pluchea indica) metabolites against S. mutans through in silico analysis. Using molecular docking and molecular dynamics (MD) simulations, we analyzed the binding interactions between beluntas leaf metabolites and SrtA. The results showed that beta-stigmasterol exhibited the strongest binding affinity to SrtA, with a binding energy of -8.73 kcal/mol. Molecular dynamics simulations further confirmed the stability of the beta-stigmasterol-SrtA complex. Furthermore, binding free energy analysis using MMPBSA showed that stigmasterol exhibited a significantly stronger binding affinity to Sortase A (−131.86 ± 12.57 kJ/mol) compared to astilbin (−54.38 ± 18.47 kJ/mol), supporting its potential as a potent anti-caries agent. This study suggests that beluntas leaf metabolites, particularly beta-stigmasterol, could be a promising natural agent for preventing dental caries by targeting the SortA receptor.