聊城大学学报（自然科学版）2016，Vol.29Issue(3)：38-43,51,7.
哒嗪酮类（1，3）-β-D-葡聚糖合成酶抑制剂的三维定量构效关系研究
3D-QSAR Study of Pyridazinone (1,3)-β-D-glucan Synthase Inhibitors
摘要
Abstract
Using comparative molecular field analysis (CoMFA) and comparative molecular similari‐ty indices analysis (CoMSIA) ,three dimensional structure‐activity relationship(3D‐QSAR)studies were carried out on a series of pyridazinone (1 ,3)‐β‐D‐glucan synthase (GS) small molecule inhibitors .The 3D‐QSAR models were shown to have excellent prediction (CoMFA :the cross‐validation coefficient q2 =0 .585 ,and the correlation coemcient r2 = 0 .999 ,C0MSIA :the cross‐validation coefficient q2 =0 .534 , and the correlation coeficient r2 =0 .987) .3D contour maps suggested that hydrophobic substituents and hydrogen bond acceptor groups on the core part would decrease antiviral activity .This study may help to design novel selective antagonists of GS with desired activity .关键词
真菌/(1,3)-β-D-葡聚糖合成酶/哒嗪酮类抑制剂/CoMFA/CoMSIAKey words
fungal/(1,3)-β-D-glucan synthase/pyridazinoneinhibitors/CoMFA/CoMSIA分类
化学化工引用本文复制引用
孙彬,刘敏,赵世振,王世本,黄宏丽..哒嗪酮类（1，3）-β-D-葡聚糖合成酶抑制剂的三维定量构效关系研究[J].聊城大学学报（自然科学版）,2016,29(3):38-43,51,7.基金项目
国家自然科学基金项目（21473085）；聊城大学博士启动基金项目（318051519）资助 （）
