title: 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).
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.
authors.affiliation: Department of Medicinal Chemistry, National Institute of Pharmaceutical Education and Research (NIPER), Sector 67, S. A. S. Nagar, Punjab 160 062, India.
authors.forename: Ramasamy
authors.initials: R
authors.lastname: Thilagavathi
authors.forename: Raj
authors.initials: R
authors.lastname: Kumar
authors.forename: Vema
authors.initials: V
authors.lastname: Aparna
authors.forename: M Elizabeth
authors.initials: ME
authors.lastname: Sobhia
authors.forename: Bulusu
authors.initials: B
authors.lastname: Gopalakrishnan
authors.forename: Asit K
authors.initials: AK
authors.lastname: Chakraborti
mesh_terms: 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
chemical_list: D006538:Heptanoic Acids; D019161:Hydroxymethylglutaryl-CoA Reductase Inhibitors; D007093:Imidazoles; D011758:Pyrroles; D006903:Hydroxymethylglutaryl CoA Reductases