Annals of African medicine · 2025
In silico Docking Study of Allicin Targeting Streptococcus mutans for the Treatment of Dental Caries.
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Bharkavi S K Indu, Mohideen Khadijah, Alqahtani Sulaiman S, Murali Preethi, Ali-Hassan Mutaz, Chole Revant
Аннотация
BACKGROUND: 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.
OBJECTIVE: This study aimed to analyze the biomolecular interaction between allicin and a key virulence-associated protein of S. mutans.
MATERIALS AND METHODS: 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.
RESULTS: 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.
CONCLUSION: 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.
OBJECTIVE: This study aimed to analyze the biomolecular interaction between allicin and a key virulence-associated protein of S. mutans.
MATERIALS AND METHODS: 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.
RESULTS: 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.
CONCLUSION: 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.