In silico Docking Study of Allicin Targeting Streptococcus mutans for the Treatment of Dental Caries

Dental caries is caused by plaque formation resulting from biofilm accumulation on tooth surfaces. The bacterium Streptococcus mutans plays a crucial role in biofilm formation. Allium sativum (garlic), known for its broad-spectrum antimicrobial properties, contains bioactive compounds such as allicin that may serve as effective antibacterial agents.

This study aimed to analyze the biomolecular interaction between allicin and a key virulence-associated protein of S. mutans.

For computational analysis, molecular docking was performed using AutoDock software to evaluate the binding affinity of allicin with a virulence factor of S. mutans. Based on binding free energy (ΔG) values, screening results were analyzed using the PyMOL virtual screening tool.

Molecular interaction analysis using LigPlot+ and PyMOL revealed that allicin exhibited an overall docking score of ΔG (-4.03 kcal/mol) and an inhibition constant (Ki) of 5.80 μM, indicating strong binding affinity for the target protein's active site (Glucan-bd_C/Surface_Ag-I/II_V). This compound formed two hydrogen bond interactions and engaged two catalytic residues of the enzyme, Asn814 and Lys811.

The in silico docking results support the therapeutic potential of allicin as a natural antimicrobial agent targeting bacterial virulence and highlight garlic as a candidate for developing novel strategies in managing oral infections.