摘要
利用HyperChem软件包中的AM1半经验量子化学算法,将58个多巴胺D2受体抑制剂,作几何结构优化和计算,选取一些可能会影响及pIC_(50)值的26个理化和电子结构参数,作为描述分子的变量研究QSAR,利用偏最小二乘(PLS),穷举回归(QLS)及人工神经网络法(CGANN),以建立物理化学和电子结构等参数与其抑制活性之间的QSAR模型。结果表明:当化合物R_3位的疏水参数较大,R_5位疏水参数较小时抑制多巴胺D_2受体的能力较大,苯环上有硝基取代时不利于增加抑制活性。当该类化合物偶极矩较小,分子表面积较小、电子能较小,则有利于提高化合物的抑制活性。
58 dopamine D2 receptor inhibitors have been optimized and calculated using the semi-empirical quantum chemistry elgorithm AM1 in the software bag of HyperChem. QSAR studies have been approached based on 26 parameters including physical-chemical and electronic structure parameters which may work on the plC50 values, using PLS, QLS and CGANN methods. The results show that when the inhibitors have a larger R3-log P and less R5-log P, the alility of dopamine D2 receptor inhibitors will be higher. The presence of nitro group at phenyl ges against the increase of the eetivity of dopamine D2 receptor inhibitors.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2009年第11期1471-1477,共7页
Computers and Applied Chemistry
作者简介
杨英杰（1982-），女；联系人：杨英杰，E—mail：yingjieyang@126．com．
