Open AccessPharmacophore Based QSAR Modelling of Natural Leads in Antimicrobial Drug Design
Author(s) -
Jogindera Devi,
G Nandhini Devi,
Bavanilatha Muthiah,
G. A. Gayathri,
K Kowsalyaleela,
S Baby Anusha,
M Durga,
R. Ramani,
Kuruvimalai Ekambaram Sabitha
Publication year - 2021
Publication title -
current chinese chemistry
Language(s) - English
Resource type - Journals
eISSN - 2666-0016
pISSN - 2666-0008
DOI - 10.2174/2666001601666200206102612
Subject(s) - pharmacophore , quantitative structure–activity relationship , antimicrobial , cheminformatics , chemistry , in silico , fraction (chemistry) , antifungal , fractionation , computational biology , stereochemistry , combinatorial chemistry , chromatography , biology , organic chemistry , biochemistry , computational chemistry , microbiology and biotechnology , gene
: To separate and optimize the bioactive fraction of Hemidesmus indicus as anantimicrobial lead using in silico QSAR model development. : Hemidesmus indicus was extracted by soxhalation. The crude extract is fractionated using solventsof different polarity and assessed for its antimicrobial activity. The bioactive fraction is furtheranalysed by GC-MS to analyse the constituents. These moieties were studied for their molecularinteraction using CoMFA based QSAR model development. : The bioactive fraction found to have antibacterial and antifungal activities. GC-MS revealed thepresence of eicosane, pthalic acid, oleanen 3 -yl acetate and substituted alkanes. Force fieldanalysis followed by simulation revealed that pthalic acid was found to have interaction with thereceptors. : Thus the integration of activity guided fractionation with cheminformatics may reveal the putativeleads in drug design. Pthalic acid analogues can thus be optimized further by subjecting topreclinical drug studies.