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).

Article Details

Citation

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
DrugTargetPropertyMeasurementpHTemperature (°C)
Atorvastatin3-hydroxy-3-methylglutaryl-coenzyme A reductaseIC 50 (nM)6N/AN/ADetails
Cerivastatin3-hydroxy-3-methylglutaryl-coenzyme A reductaseIC 50 (nM)10N/AN/ADetails
Fluvastatin3-hydroxy-3-methylglutaryl-coenzyme A reductaseIC 50 (nM)28N/AN/ADetails
Rosuvastatin3-hydroxy-3-methylglutaryl-coenzyme A reductaseIC 50 (nM)5N/AN/ADetails
Simvastatin3-hydroxy-3-methylglutaryl-coenzyme A reductaseIC 50 (nM)11N/AN/ADetails