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http://nopr.niscair.res.in/handle/123456789/3259
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 Code: | C12N9/99 |
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 |
URI: | http://hdl.handle.net/123456789/3259 |
ISSN: | 0301-1208 |
Appears in Collections: | IJBB Vol.43(1) [February 2006] |
Files in This Item:
File | Description | Size | Format | |
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IJBB 43(1) 32-36.pdf | 125.71 kB | Adobe PDF | View/Open |
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