title: 3D QSAR CoMFA/CoMSIA and docking studies on azole dione derivatives, as anti-cancer inhibitors.
abstract: Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) were performed on a series of 103 azole dione derivatives, as selective anti-cancer inhibitors. The atom and shape based root mean square alignment yielded the best predictive CoMFA model q² = 0.923, r² = 0.980, when compared with the CoMSIA model. Docking studies were employed to position the inhibitors into active site of Crystal Structure of Delta (4)-3-ketosteroid 5-beta-reductase (PDB id: 3BUR). Results that indicate steric, electrostatic, hydrophobic, hydrogen bond donor and acceptor substituents play a significant role in design novel, potent and selective anti-cancer activity of the compounds.
authors.affiliation: Bioinformatics Division, Osmania University, Hyderabad, Andhra Pradesh, India. rohit.casper@gmail.com
authors.forename: Rohith Kumar
authors.initials: RK
authors.lastname: Anugolu
authors.forename: Shravan Kumar
authors.initials: SK
authors.lastname: Gunda
authors.forename: Shaik
authors.initials: S
authors.lastname: Mahmood
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D001393:Azoles / Q000737:chemistry* / Q000494:pharmacology*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D001393:Azoles