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Title: Development of pharmacophoric model of condensed pyridine and pyrimidine analogs as hydroxymethyl glutaryl coenzyme A reductase inhibitors
Authors: Saxena, M
Soni, Love K
Gupta, Arun K
Wakode, S R
Saxena, A K
Kaskhedikar, S G
Keywords: Pharmacophore
3D-QSAR
Condensed pyridine and pyrimidine analogs
HMG-CoA reductase inhibitors
Anti- hyperlipidemic agents
Issue Date: Feb-2006
Publisher: CSIR
IPC CodeC12N9/99
Abstract: Quantitative structure-activity relationship (QSAR) has been established on a series of thirty-eight compounds of four different sets of condensed pyridine and pyrimidine analogs, for their hydroxymethyl glutaryl coenzyme (HMG-CoA) reductase inhibitor activity, in order to understand the essential structural requirement for binding with receptor, in terms of common biophoric and secondary sites employing APEX-3D software. Among several 3D pharmacophoric models with different sizes and arrangements, one model was selected based on r² = 0.8, chance<0.001, match equivalent to 0.38 and all the 38 compounds were considered. The results suggest that hydrophobicity, hydrogen acceptor and optimum steric refractivity play a dominant role in the inhibition of HMG-CoA reductase. The information obtained from the present study can be used to design and predict more potent molecules as HMG-CoA reductase inhibitors, prior to their synthesis.
Page(s): 32-36
ISSN: 0301-1208
Source:IJBB Vol.43(1) [February 2006]

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