Title:Pharmacophore Based QSAR Modelling of Natural Leads in Antimicrobial Drug Design
VOLUME: 1
Author(s):J Renuka Devi*, G Nandhini Devi, M Bavanilatha, G Gayathri, K Kowsalyaleela, S Anusha, M Durga, R Ramani and K Sabitha
Affiliation:Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025, Department of Biotechnology, Anna University, Chennai-600025
Keywords:COMFA, QSAR, SYBYL, Hemidesmus indicus, Antimicrobial drug discovery
Abstract: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.
