大连理工大学学报2012，Vol.52Issue(3)：327-332,6.
5-HT_6受体拮抗剂三维定量构效关系研究
Study of 3D-QSAR of 5-HT_6 receptor antagonists
摘要
Abstract
Based on a data set of 143 5-HT6 antagonists,comparative molecular field analysis（CoMFA） and comparative molecular similarity indices analysis（CoMSIA） were carried out to aid in the design of 5-HT6 antagonists with potent activity to build 3-dimensional quantitative structure-activity relationship（3D-QSAR） models.The results show that both the optimal CoMFA（Q2=0.513,R2ncv=0.864,R2pre=0.731） and CoMSIA（Q2=0.515,R2ncv=0.844,R2pre=0.777） models have good reliabilities and predictive abilities.Additionally,from the analysis of the contour maps,it can be concluded that bulky R2 substituent with/or without negatively charges,hydrophobic groups both in R3 and R1 substituent at the benzene ring,HB acceptor substituent in R2 and HB donor substituent in R3 will benefit the activity.All the conclusions can supply useful information for better understanding of the mechanism of 5-HT6 antagonism and are also helpful in providing new clues for drug design and synthesis.关键词
三维定量构效关系/5-HT6/拮抗剂/比较分子场分析/比较分子相似性指数分析Key words
3D-QSAR/5-HT6/antagonist/CoMFA/CoMSIA分类
化学化工引用本文复制引用
刘晶,李燕,杨银凤,张述伟,杨凌,闫玉莲..5-HT_6受体拮抗剂三维定量构效关系研究[J].大连理工大学学报,2012,52(3):327-332,6.基金项目
大连理工大学青年教师培养基金资助项目 （）
