Pharmacophore Based QSAR Modelling of Natural Leads in Antimicrobial Drug Design

(E-pub Ahead of Print)

Author(s): J Renuka Devi*, G Nandhini Devi, M Bavanilatha, G Gayathri, K Kowsalyaleela, S Anusha, M Durga, R Ramani, K Sabitha

Journal Name: Current Chinese Chemistry

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Objective: To separate and optimize the bioactive fraction of Hemidesmus indicus as an antimicrobial lead using in silico QSAR model development.

Methods: Hemidesmus indicus was extracted by soxhalation. The crude extract is fractionated using solvents of different polarity and assessed for its antimicrobial activity. The bioactive fraction is further analysed by GC-MS to analyse the constituents. These moieties were studied for their molecular interaction using CoMFA based QSAR model development.

Results: The bioactive fraction found to have antibacterial and antifungal activities. GC-MS revealed the presence of eicosane, pthalic acid, oleanen 3 -yl acetate and substituted alkanes. Force field analysis followed by simulation revealed that pthalic acid was found to have interaction with the receptors.

Conclusion: Thus the integration of activity guided fractionation with cheminformatics may reveal the putative leads in drug design. Pthalic acid analogues can thus be optimized further by subjecting in vitro and in vivo toxicity studies to preclinical drug studies.

Keywords: COMFA, QSAR, SYBYL, Hemidesmus indicus, Antimicrobial drug discovery

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(E-pub Ahead of Print)
DOI: 10.2174/2666001601666200206102612