Secondary metabolites from Piper crocatum as natural inhibitors of oral pathogens: in vitro and in silico insights into Streptococcus mutans and Candida albicans

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Abstract Background Dental caries is a widespread infectious disease caused by complex interactions between microorganisms in oral biofilms. Streptococcus mutans plays a central role through acid production and glucan-mediated biofilm formation, while Candida albicans enhances biofilm stability and tissue damage. Their virulence factors, glucosyltransferase B (GtfB) and secreted aspartyl proteinase 5 (Sap5), are key molecular targets for therapeutic intervention. Natural compounds offer safer alternatives to synthetic antimicrobials in caries prevention. Methods Two bioactive compounds isolated from Piper crocatum were evaluated against S. mutans and C. albicans . In vitro assays included antibacterial, antifungal, and antibiofilm testing. In silico molecular docking and dynamics simulations were performed to examine compound interactions with GtfB and Sap5 enzymes. Results Both compounds inhibited microbial growth and reduced biofilm formation in vitro. Computational analysis revealed strong binding affinities and stable interactions with GtfB, supporting their potential to interfere with glucan-mediated adhesion and proteolytic activity. Conclusion The tested compounds ( 1 and 2 ) demonstrated promising antibacterial, antifungal, and antibiofilm effects against S. mutans and C. albicans . Their dual targeting of GtfB and Sap5 highlights their potential as natural agents for dental caries prevention. Further in vivo studies are required to validate these findings.