In Silico Design of Antimicrobial Dental Resins Targeting Streptococcus Mutans Adhesin P1 Publisher



Saini RS ; Alshadidi AAF ; Dermawan D ; Aldosari LIN ; Binduhayyim RIH ; Vyas R ; Vaddamanu SK ; Kuruniyan MS ; Heboyan A
Source: MicrobiologyOpen Published:2025

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 strong binding, with tachystatin showing a ΔG of –62.03 kcal/mol, significantly better than the standard inhibitor C16G2 (ΔG = −33.34 kcal/mol), suggesting enhanced inhibitory potential. Dental composites incorporating specific AMPs show promise in targeting S. mutans adhesins and preventing biofilm formation. However, these results are based solely on computational modeling. Experimental validation is essential to confirm biological efficacy, optimize AMP integration into resin formulations, and evaluate safety for potential clinical applications. © 2025 Elsevier B.V., All rights reserved.