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

## TL;DR

This study uses computer modeling to design antimicrobial dental resins that target a protein in Streptococcus mutans, a bacteria linked to dental infections.

## Contribution

A novel computational approach identifies AMPs that bind strongly to dental resins and inhibit S. mutans adhesin P1.

## Key findings

- AMPs like tachystatin showed strong binding to S. mutans adhesins with a ΔG of –62.03 kcal/mol.
- Pardaxin and tachystatin target critical adhesion sites on S. mutans.
- Dental composites with AMPs may prevent biofilm formation, but experimental validation is needed.

## 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.