Virtual Screening of Inhibitors of Biofilm from and Activity Validation.

In this study, potential inhibitors of biofilm were screened from using semiflexible molecular docking. A total of 88 metabolites from and 14 biofilm-related proteins of were analyzed, and 25 compounds were initially screened out. Subsequently, 9 compounds with higher availability were subjected to experimental validation, confirming that 6 of them effectively inhibit the biofilm formation. Notably, chlorogenic acid was found to potentially disrupt the GbpC protein, which plays a role in the sucrose-dependent adhesion pathway. Similarly, oleanolic acid appeared to impede the adhesin P1 protein involved in the sucrose-independent adhesion mechanism, corroborating the computational predictions. The results of this study provide essential insights for leveraging in the creation of dental-care-related products and food items aimed at oral health.