An In Silico Approach to Identify Lead Molecules among GC-MS Analyzed Compounds of Mimusops Elengi against Glycosyl Transferase of Streptococcus Mutans

Document Type : Original Article

Authors

1 Microbiology and Biotechnology, Bangalore University, Bengaluru

2 Biotechnology and Microbiology, Bangalore University, Bengaluru

3 Department of Biotechnology, Maharani Lakshmi Ammanni College for Women, Malleswaram, Bangalore 560012, Karnataka, India

4 Biotechnology, Maharani Lakshmi Ammanni College For Women, Bengaluru

5 Biotechnology, Maharani Lakshmi Ammanni College For Women, Bengaluru, India

Abstract

Streptococcus mutans is reported to be the major causative organism in the development of dental caries as it is primarily responsible for biofilm formation. The adhesive polysaccharide which initiates biofilm formation on the tooth surface is due to the activity of glucansucrase produced by S. mutans. The objective of this study was to identify lead compounds among 28 molecules identified by GC-MS analysis of the leaf extracts of Mimusops elengi through in silico approach with the potential to inhibit glucansucrase. Molecular docking of all the phyto-compounds against glucansucrase (3AIE) of S. mutans resulted in the identification of two compounds namely 2-Isopropyl-5-methylcyclohexyl-3-(1-(4-chlorophenyl)-3-oxobutyl)-coumarin-4-yl-carbonate and Pseduosarsasapogenin-5,20-dien with binding energies -8.3 Kcal/mol and -9.6 Kcal/mol respectively. They also showed better ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties when compared to the standard drug chlorhexidine available as anti-plaque agent. These lead compounds can further be tested for in vitro enzyme inhibition studies to come up with a potential drug molecule in future.

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Egyptian Journal of Chemistry
Volume 66, Issue 13 - Serial Number 13
Special Issue: Applied Chemistry for Greener Life and Sustainability
December 2023
Pages 215-223

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History

  • Receive Date: 10 December 2022
  • Revise Date: 09 February 2023
  • Accept Date: 12 April 2023

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