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Indian Journal of Biochemistry and Biophysics (IJBB) >
IJBB Vol.43 [2006] >
IJBB Vol.43(1) [February 2006] >
| 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 |
| ISSN: | 0301-1208 |
| Source: | IJBB Vol.43(1) [February 2006]
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