Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparative molecular similarity indices analysis (CoMSIA).
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Thilagavathi R, Kumar R, Aparna V, Sobhia ME, Gopalakrishnan B, Chakraborti AK
Three-dimensional quantitative structure (3-D QSAR) activity relationship studies on imidazolyl and N-pyrrolyl heptenoates as 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitors by comparative molecular similarity indices analysis (CoMSIA).
Bioorg Med Chem Lett. 2005 Feb 15;15(4):1027-32.
- PubMed ID
- 15686906 [ View in PubMed]
- Abstract
A comparative molecular similarity indices analysis (CoMSIA) of a set of 29 imidazolyl and N-pyrrolyl heptenoates have been performed to find out the structural requirements for 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) inhibitory activity. The HMG like side chain, a common moiety of statins, was used to align the molecules. The results guide to design new chemical entities with high potency.
DrugBank Data that Cites this Article
- Binding Properties
Drug Target Property Measurement pH Temperature (°C) Atorvastatin 3-hydroxy-3-methylglutaryl-coenzyme A reductase IC 50 (nM) 6 N/A N/A Details Cerivastatin 3-hydroxy-3-methylglutaryl-coenzyme A reductase IC 50 (nM) 10 N/A N/A Details Fluvastatin 3-hydroxy-3-methylglutaryl-coenzyme A reductase IC 50 (nM) 28 N/A N/A Details Rosuvastatin 3-hydroxy-3-methylglutaryl-coenzyme A reductase IC 50 (nM) 5 N/A N/A Details Simvastatin 3-hydroxy-3-methylglutaryl-coenzyme A reductase IC 50 (nM) 11 N/A N/A Details