2D-QSAR studies on phenoxybenzoic acid derivatives: A novel class of 5a-reductase inhibitors

作者：Ou Ming Rui; Li Jun Qian^*

来源：Chinese Journal of Structural Chemistry, 2008, 27(1): 105-111.

• phenoxybenzoic acid derivatives
• 2D-QSAR
• ab initio
• HF/6-31G

The quantitative structure-activity relationship (QSAR) of 14 phenoxybenzoic acid derivatives was studied by ab initio method at the HF/6-31G level using Guassian03 software. The optimized structures together with some characteristic and electric parameters of the title compounds were obtained; some stereo-parameters were calculated by HyperChem software. Stepwise multiple regression and principal component regression methods are adopted to establish multi-parametric models between biological activity and parameters. The results indicated that the lager E-homo, M, V and LogP, the smaller E-lumo and S, and the higher biological activity. A theoretical direction was provided to synthesize some compounds with high activity.

• 出版日期2008
• 单位福州大学