Molecular insights into antibiofilm inhibitors of Streptococcus mutans glucosyltransferases through in silico approaches.

ABSTRACT: Streptococcus mutans, a primary cariogenic bacterium, plays a central role in dental caries, one of the most widespread chronic diseases globally. Glucosyltransferases (GTFs) are key virulence factors in this process, as they synthesize extracellular polysaccharides that contribute to biofilm formation and pathogenicity. Targeting GTFs has emerged as a promising strategy for preventing dental caries, with previous studies demonstrating its potential efficacy. This study builds on our prior work by providing detailed molecular insights into the binding modes of previously identified GTF inhibitors. Using computational tools, including density functional theory, molecular docking, and molecular dynamics simulations, we examined the binding interactions and structural stability of selected in

SUBMITTER: Atta L 

PROVIDER: S-EPMC12018939 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature