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3D-QSAR CoMFA study of some heteroarylpyrroles as possible anticandida agents

Author(s): PC Sharma1, SV Sharma2, Archana Sharma1, B Suresh3
1University Institute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra-136 119, India 2School of Chemical Sciences and Pharmacy, University of East Anglia, Norwich, NR47TJ, United Kingdom 3J. S. S. College of Pharmacy, Rocklands, Ootacamund-643 001, India

Correspondence Address:
P C Sharma University Institute of Pharmaceutical Sciences, Kurukshetra University, Kurukshetra-136 119 India E-mail: [email protected]

A three dimensional quantitative structure-activity relationship study using the comparative molecular field analysis method was performed on a series of 3-aryl-4-[α-(1H-imidazol-1-yl) aryl methyl] pyrroles for their anticandida activity. This study was performed using 40 compounds, for which comparative molecular field analysis models were developed using a training set of 33 compounds. Database alignment of all 33 compounds was carried out by root-mean-square fit of atoms and field fit of the steric and electrostatic molecular fields. The resulting database was analyzed by partial least squares analysis with cross-validation; leave one out and no validation to extract optimum number of components. The analysis was then repeated with bootstrapping to generate the quantitative structure-activity relationship models. The predictive ability of comparative molecular field analysis model was evaluated by using a test set of 7 compounds. The 3D- quantitative structure-activity relationship model demonstrated a good fit, having r 2 value of 0.964 and a cross validated coefficient r 2 value as 0.598. Further comparison of the coefficient contour maps with the steric and electrostatic properties of the receptor has shown a high level of compatibility and good predictive capability.

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