Computational Insights Into Antimicrobial Peptide-Enhanced Dental Resin Composites: Targeting Porphyromonas Gingivalis Heme-Binding Proteins and Biofilms Publisher Pubmed



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

Abstract

The research aimed at investigating the antibacterial potential of dental resin composites when combined with various antimicrobial peptides (AMPs) against Porphyromonas gingivalis heme-binding proteins, which are associated with biofilm-related infections in restorative dentistry. A multistage computational approach was implemented to assess the AMP interactions. Molecular docking analyses demonstrated the promising binding of resin constituents with AMPs, and Pardaxin exhibited the highest binding affinity, followed by Tachystatin and Thermolysin. The best performing AMPs were then docked with P. gingivalis heme-binding proteins, and the complexes were subjected to 100 ns molecular dynamics simulations for stability assessment. The simulations confirmed stable interactions, while MM/PBSA binding energy calculations demonstrated significant binding strengths, particularly for Pardaxin (ΔG = −65.58 kcal/mol) and Tachystatin (ΔG = −48.71 kcal/mol), with Thermolysin also showing promising results (ΔG = −39.92 kcal/mol). The comprehensive analysis indicates the potential of incorporating Pardaxin, Tachystatin, and Thermolysin into dental resin composites to enhance their antibacterial activity against P. gingivalis. However, the study is limited to in silico assessments and relies on static representations of resin monomers that may not accurately represent the biological and clinical environment. Experimental validation through in vitro and in vivo studies, including cytocompatibility testing, peptide release behavior, and long-term mechanical stability, is essential to establish their practical application in restorative dentistry. © 2025 The Author(s). MicrobiologyOpen published by John Wiley & Sons Ltd.