3D QSAR CoMFA/CoMSIA and docking studies on azole dione derivatives, as anti-cancer inhibitors. (1st August 2012)

• Record Type: Journal Article
• Authors: Anugolu, Rohith Kumar; Gunda, Shravan Kumar; Mahmood, Shaik
• Is Part Of: International journal of computational biology and drug design. Volume 5:Number 2(2012)
• Page Start: 111
• Page End: 136
• Publication Date: 2012-08-01
• Subjects: CoMFA -- comparative molecular field analysis -- CoMSIA -- comparative molecular similarity indices analysis -- 3D-QSAR -- azole dione -- FlexX; Computational biology -- Periodicals; Drugs -- Design -- Periodicals; 570.285
• Languages: English
• ISSNs: 1756-0756

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.