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).
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.
Thilagavathi
Ramasamy
R
Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S. A. S. Nagar, Punjab 160 062, India.
Kumar
Raj
R
Aparna
Vema
V
Sobhia
M Elizabeth
ME
Gopalakrishnan
Bulusu
B
Chakraborti
Asit K
AK
D001665:Binding Sites; D018360:Crystallography, X-Ray; D006538:Heptanoic Acids / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D006903:Hydroxymethylglutaryl CoA Reductases / Q000737:chemistry*; D019161:Hydroxymethylglutaryl-CoA Reductase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D007093:Imidazoles; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D011487:Protein Conformation; D011758:Pyrroles; D021281:Quantitative Structure-Activity Relationship
D006538:Heptanoic Acids; D019161:Hydroxymethylglutaryl-CoA Reductase Inhibitors; D007093:Imidazoles; D011758:Pyrroles; D006903:Hydroxymethylglutaryl CoA Reductases