Quantitative Structure Activity Relationship Studies on a Novel Indolediones as Long Chain Fatty Acid Elongase 6 (ELOVL6) Inhibitors

• DOI: 10.2174/157018011795514168
• Publication Date: 2011-05-02T13:54:27Z
• Authors: Junxia Zheng; Zhiwei Wu; Mibei Dai; Zhihui Xu; Xiaomei Li; Shanshan Zhu; Chuyun Lin; Peijian Hu; Luo Zhang; Huarong Huang; Suqing Zhao; Kun Zhang; Pinghua Sun
• Keywords: 03 medical and health sciences; 0302 clinical medicine

A series of indoledione derivatives displaying potent activities against ELOVL6 were selected to establish three-dimensional quantitative structure-activity relationships (3D-QSAR) using CoMFA and CoMSIA methods. training set 30 active compounds was used develop the models while a test 8 for external validation. The analysis predicted q2 value 0.817 an r2 0.990. best model, based on combination steric, electrostatic hydrophobic effects, 0.760 0.959. These graphically interpreted contour plots which provided insight into structural requirements increasing activity compound. results obtained from this study provide solid basis future rational design more inhibitors. Keywords: QSAR, CoMFA, CoMSIA, Indolediones, ELOVL6, Diabetes, Fatty Acid, Inhibitors, Converting Enzyme, Elongase 6, stearoyl-CoA, lipogenic tissues