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VOL. 7, ISSUE 2 (2025)
GC-MS phytochemical profiling and molecular docking of Merremia tridentata against glucosyltransferases for oral healthcare applications
Authors
Ayeesha Lubaba M, Nivedha V, Deepak Muthu S, Sathiya Balan G
Abstract
The present study investigated the
phytochemical profile of the ethanolic extract of Merremia tridentata
(EEMT) using Gas Chromatography-Mass Spectrometry (GC-MS) and evaluated its
antimicrobial and anti-plaque potential against Streptococcus mutans
through molecular docking. GC-MS analysis revealed the presence of several
bioactive compounds including alkaloids, flavonoids, terpenoids, and phenolic
derivatives. Key constituents identified were Quercetin 3,7-diglucoside,
2,4-Di-tert-butylphenol, Pyrrolidine-2,4-dione, and Phytol, which were selected
for in silico analysis. Molecular docking was carried out against S. mutans
glucosyltransferases GtfB, enzymes essential for biofilm formation and
cariogenicity. The docking results showed strong binding affinities, with
[insert best compound] exhibiting the highest interaction score and stable
hydrogen bonding within the active sites. These findings correlate well with
the in vitro antimicrobial activity of EEMT and suggest its potential as
a natural therapeutic agent for preventing dental caries by targeting key
virulence enzymes of S. mutans.
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Pages:135-139
How to cite this article:
Ayeesha Lubaba M, Nivedha V, Deepak Muthu S, Sathiya Balan G "GC-MS phytochemical profiling and molecular docking of <i>Merremia tridentata</i> against glucosyltransferases for oral healthcare applications". International Journal of Medical Science and Research, Vol 7, Issue 2, 2025, Pages 135-139
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