Mechanistic insights into the anti-cariogenic properties of theaflavins against streptococcus mutans: in silico

Fadhlina, Anis (2024) Mechanistic insights into the anti-cariogenic properties of theaflavins against streptococcus mutans: in silico. International Journal of Allied Health Sciences, 8 (3 supplement). p. 81. E-ISSN 2600-8491

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Abstract

PURPOSE: This study aims to investigate the antibacterial mechanisms of theaflavins against S. mutans using in-silico methods. METHODS: PyRx version 0.8 was used to evaluate the binding affinities of four selected theaflavins (TF1, TF2a, TF2b, and TF3), against seven S. mutans proteins (PDB 4TQX: Sortase A, PDB 6CAM: Glucan binding protein, PDB 3QE5: Cell surface protein, PDB 3VX4: Quorum sensing, PDB 3AIC: Glucosyltransferase, PDB 2W3Z: Immune evasion, PDB 3CZC: Carbohydrate uptake). All the ligands were prepared and optimized using Avogadro-1.2 prior to the molecular docking. The Biovia Discovery visualizer was used to observe protein-ligand interactions. RESULTS: TF3 generally demonstrates the strongest binding affinity across most proteins, particularly against glucan binding protein and glucosyltransferase. CONCLUSION: Findings indicated that these theaflavins exhibit significant binding affinities to various S. mutans proteins, specifically TF3, suggesting their potential as anti-caries agents for therapeutic applications.

Item Type:	Article (Abstract)
Uncontrolled Keywords:	Theaflavins, Early childhood caries, Anti-cariogenic, Streptococcus mutans, Molecular docking
Subjects:	Q Science > QR Microbiology
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Dentistry > Department of Fundamental Dental and Medical Sciences Kulliyyah of Dentistry
Depositing User:	Dr. Anis Fadhlina
Date Deposited:	06 Sep 2024 12:27
Last Modified:	06 Sep 2024 12:27
URI:	http://irep.iium.edu.my/id/eprint/114266

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