电子效应参数和拓扑指数用于双苯甲酰胺环脲衍生物—HIV—1蛋白酶抑制剂的QSAR研究

基于基因的电子效应和分子图的拓扑性质，计算了极化效应（PE），场效应（F），共轭效应（C）和边度－距离指数（ED），并用其对29个双苯甲酰胺环脲衍生物的抗HIV－1蛋白酶性进行相关分析，得到较高的相关系数（r=0.9085)，和较低的标准偏差（s=0.26)，表明从电子效应和拓扑性质方面探讨化合物结构－活性之间的关系是一条新的切实可行的思路。

Electronic effect parameters and topological index employed in QSAR studies of bis-benzamide cyclic urea derivatives as HIV-1 protease inhibitors

Based on the electronic effects of substituent and the topological properties of molecular graph, four indices calle d as polarity effect(PE), field effect(F), conjugacy effect(C) and edge degree-d istance index (ED) were developed, with which the relationship between the HIV-1 protease inhibitory activity (Kai) and the molecular structures of 29 bis-b enzamide cyclic urea derivatives was investigated.The obtained regression model was: log1/kai=1.802107-0.307197PE+6.687488×10-2ED-1.230457I-0.214262F +8.975880×10-2C(F=21.73,r=0.9085,s=0.26),which indicates that the QSAR approach employed in this paper is reasonable and feasible.