2D-QSAR Studies on Phenoxybenzoic Acid Derivatives： A Novel Class of 5a-Reductase Inhibitors.pdfVIP

27卷1期 结 构 化 学 (JIEGOUHUAXUE) 、，_01．27． No．1 2o08．1 Chinese Z Struct．Chem． 105一l11 2D--QSAR Studies on Phenoxybenzoic Acid Derivatives：A Novel Class 0f 5a．Reductase Inhibitors① ou Ming—Rui LI Jun—Qian③ (College of Chemistry and Chemical Engineering, Fuzhou University,Fuzhou35000Z China) ABSTRACT 1’lle quantitative structure—activity relationship(QSAR)of 14 phenoxybenzoic acid defivatives was studied by ab initio method at the HF／6—31G level using Guassian03 software． 1’lle optimized structures together with some characteristic and electric parameters of the tide compounds were obtained；some stereo-param eters were calculated by HyperChem software． Stepwise multiple regression and principal component regression methods are adopted to establish multi．param etric models between biological activity and param eters．The results indicated that the lager E 啪，M，Vand LogP，the smaller Ek啪and S，and the higher biological activity．A theoretical direction was provided to synthesize some compounds with high activity． Keywords：phenoxybenzoic acid derivatives，2D-QSAR，ab／n／rio，HF／6-31G tiest ～钔 1 INTRODUCTION ， and they are also the high efficient 5a-re． ductase inhibitors，such as ONO一3805 synthesized bv Yam anouchi Pharmaceutical Co．Ltd．【4】 Th e disease state benign prostate hyperplasia