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

Article

Last updated: 01 Jan 2025

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Subjects

-

Tags

Pharmaceutical Chemistry

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.

DOI

10.21608/ejchem.2023.178301.7295

Keywords

Glucansucrase, Mimusops elengi, Streptococcus mutans, Biofilm, dental caries

Authors

First Name

Hemavathy

Last Name

Ekambaram

MiddleName

-

Affiliation

Microbiology and Biotechnology, Bangalore University, Bengaluru

Email

hemavathykmbrm@yahoo.co.in

City

Bengaluru

Orcid

-

First Name

Kiragandur

Last Name

Manjunath

MiddleName

-

Affiliation

Biotechnology and Microbiology, Bangalore University, Bengaluru

Email

manjunathhemlatha@yahoo.co.in

City

Bengaluru

Orcid

-

First Name

K. N.

Last Name

Hemavathi

MiddleName

-

Affiliation

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

Email

hemavathi.kns@gmail.com

City

Bengaluru

Orcid

-

First Name

Avijit

Last Name

Maity

MiddleName

-

Affiliation

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

Email

amaityexplorer786@gmail.com

City

Bengaluru

Orcid

-

First Name

Korthusheril

Last Name

Akshaya

MiddleName

Ajayakumara

Affiliation

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

Email

akshayakrish24@gmail.com

City

Bengaluru

Orcid

-

First Name

Nidhi

Last Name

Dwivedi

MiddleName

-

Affiliation

Biotechnology, Maharani Lakshmi Ammanni College For Women, Bengaluru

Email

nidhidwivedi341@gmail.com

City

-

Orcid

-

First Name

Sushil

Last Name

Middha

MiddleName

Kumar

Affiliation

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

Email

drsushilmiddha@mlacw.edu.in

City

-

Orcid

0000-0002-9838-0114

Volume

66

Article Issue

13

Related Issue

43707

Issue Date

2023-12-01

Receive Date

2022-12-10

Publish Date

2023-12-01

Page Start

215

Page End

223

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 66_Issue 13_Pages 215-223.pdf

PDF . 1.0MB

Link

https://ejchem.journals.ekb.eg/article_294997.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=294997

Order

294,997

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

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

Details

Type

Article

Created At

30 Dec 2024