In Silico Design of Antimicrobial Dental Resins Targeting Streptococcus mutans Adhesin P1.

ABSTRACT: This study explores the potential of incorporating antimicrobial peptides (AMPs) into dental resin composites to enhance resistance against Streptococcus mutans, a key contributor to biofilm-related dental infections through its surface protein adhesins. A comprehensive computational approach was applied to evaluate AMP interactions. Molecular docking was used to assess AMP binding to dental resins, followed by docking the top AMP candidates to S. mutans adhesins. The resulting complexes underwent 100 ns molecular dynamics simulations, and binding affinities were refined using MM/PBSA free energy calculations. Several AMPs showed strong binding to dental resins and S. mutans adhesins. Pardaxin and tachystatin displayed high affinities for critical adhesion sites. MM/PBSA analysis confirmed

SUBMITTER: Saini RS 

PROVIDER: S-EPMC12623260 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature