中文关键词:硫色烯并噻唑胺类衍生物电性距离矢量电鳗乙酰胆碱酶体外抑制活性抑制机理定量构效关系 英文关键词:N-acyl-thiochromenothiazol-2-amine derivativemolecular electronegativity distance vectoracetylcholinesterase of electric eelinhibition activityinhibition mechanismquantitative structure-activity relationship 基金项目:

作者	单位	E-mail
冯 惠	徐州工程学院化学化工学院	fenghui886688@126.com
王志荣	徐州医学院附属医院心内科
冯长君	徐州工程学院化学化工学院	fengcjxznu@jsnu.edu.cn

摘要点击次数:1690 全文下载次数:0 中文摘要: 基于化学拓扑理论,计算20 种硫色烯并噻唑胺类衍生物分子的电性距离矢量指数(m_t)。经最佳变量子集回归方法建立上述分子对电鳗乙酰胆碱酶体外抑制活性(pM)与m_t的最佳三元QSAR模型,其判定系数(R₂)和逐一剔除法交叉验证系数R_cv2依次为0.936和0.850。通过R₂、R_adj2、F、R_cv2、V_IF、A_IC、F_IT等检验,该模型具有令人满意的稳健性和预测能力。依据模型建议硫色烯并噻唑胺类衍生物对电鳗乙酰胆碱酶体外抑制的可能机理：分子疏水性起到主要及正向作用,氢键则起次要且为负向作用。 英文摘要: The molecular electronegativity distance vector(m_t) was used to describe the chemical structures of 20 N-acyl-thiochromenothiazol-2-amine derivatives．The optimal variable subset regression method was adopted to establish the three element model between inhibition activity of above molecules to acetylcholinesterase of electric eel and m_t．The correlation coefficients (R₂) and leave-one-out ( LOO ) cross validation R_cv2 of the optimal three-parameter QSAR models were 0.936 and 0.850 for pMmodel, respectively. The QSAR model has both favorable robustness and good prediction capability by R₂, R_adj2, F, R_cv2, V_IF, A_IC,F_IT tests. The possible mechanism for the inhibition of acetylcholinesterase have been proposed according to the model．On the basis of the model analysis,hydrophobicity plays a primary and positive role, however,Hydrogen bond plays the secondary and negative one. 查看全文查看/发表评论下载PDF阅读器 相关附件：版权转让声明书 -->