In silico Identification of Potential Inhibitor Targeting Streptococcus mutans and Lactobacillus Acidophilus for the Treatment of Dental Caries

Chittrarasu, M. and Ahamed, A. Shafie and Sivakumar, A. Andamuthu (2021) In silico Identification of Potential Inhibitor Targeting Streptococcus mutans and Lactobacillus Acidophilus for the Treatment of Dental Caries. Journal of Pharmaceutical Research International, 33 (50B). pp. 148-160. ISSN 2456-9119

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Abstract

Background: Dental caries is one of the most common chronic diseases, and it is caused by the acid fermentation of bacteria that have become attached to the teeth. Streptococcus mutans (S. mutans) and Lactobacillus acidophilus (L. acidophilus) anchor surface proteins to the cell wall and form a biofilm to aid adhesion to the tooth surface. Some natural plant products, particularly several flavonoids, are effective inhibitors. However, given the scarcity of inhibitors and the emergence of drug resistance, the development of new inhibitors is critical. The high-throughput virtual screening approach was used in this study to identify new potential inhibitor of against S. mutans and L. acidophilus by using ligand (Ellagic acid).

Aim: To evaluate the drug interaction ligand (Ellagic acid) and protein [A3VP1 of AgI/II] of Streptococcus mutans (PDB ID: 3IPK), glucan-1,6 - alpha-glucosidase from Lactobacillus acidophilus NCFM (PDB ID: 4AIE).

Materials and Methodology: The pdb format of two selected proteins was retrieved from the RCSB protein database. Then inhibitors were docked with protein (A3VP1 of AgI/II) and glucan-1,6-alpha-glucosidase to identify the potent inhibitor. An evaluation criterion was based on the binding affinities by using AutoDock.

Results: The binding energy of Ellagic acid - Streptococcus mutans docked complex-10.63 kcal/mol and with Ellagic acid – Lactobacillus acidophilus docked complex was -7.30 kcal/mol.

Conclusion: In this study, Showed that lesser binding energy better is the binding of the ligand and protein. These findings can provide a new strategy for dental caries disease therapy by using Ellagic acid as a inhibitor against Streptococcus mutans and Lactobacillus acidophilus

Item Type: Article
Subjects: East India Archive > Medical Science
Depositing User: Unnamed user with email support@eastindiaarchive.com
Date Deposited: 02 Feb 2023 12:47
Last Modified: 01 Aug 2024 09:50
URI: http://ebooks.keeplibrary.com/id/eprint/45

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