title: 3D-QSAR studies on unsaturated 4-azasteroids as human 5alpha-reductase inhibitors: a self organizing molecular field analysis approach.
abstract: Azasteroids have been reported as inhibitors of human 5alpha-reductase enzyme. These were designed by substitution of one carbon atom of steroidal A ring by heteroatom nitrogen. Due to lack of information on the crystal structure of human 5alpha-reductase, 3D-QSAR study has been performed on a series of unsaturated 4-azasteroids using Self Organizing Molecular Field Analysis (SOMFA) for rationalizing the molecular properties and human 5alpha-reductase inhibitory activities. The statistical results having good cross-validated r(2)(cv) (0.783), non cross-validated r(2) (0.806) and F-test value (87.282), showed satisfied predictive ability. Analysis of SOMFA models through electrostatic and shape grids provide useful information for the design and optimization of new steroidal human 5alpha-reductase inhibitors.
authors.affiliation: University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh 160 014, India.
authors.forename: Saurabh
authors.initials: S
authors.lastname: Aggarwal
authors.forename: Suresh
authors.initials: S
authors.lastname: Thareja
authors.forename: T R
authors.initials: TR
authors.lastname: Bhardwaj
authors.forename: Manoj
authors.initials: M
authors.lastname: Kumar
mesh_terms: D042944:Cholestenone 5 alpha-Reductase / Q000037:antagonists & inhibitors*; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D013256:Steroids / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D004791:Enzyme Inhibitors; D013256:Steroids; D042944:Cholestenone 5 alpha-Reductase