| 冯 惠,王志荣,冯长君.化学通报,2017,80(2):191-195. |
| 硫色烯并噻唑胺类衍生物对乙酰胆碱酶抑制活性的QSAR模型* |
| QSAR analysis of the inhibition activity of N-acyl-thiochromenothiazol-2-amine derivatives to acetylcholinesterase of electric eel |
| 投稿时间：2016-06-15 修订日期：2016-07-31 |
| DOI： |
| 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 derivative molecular electronegativity distance vector acetylcholinesterase of electric eel inhibition activity inhibition mechanism quantitative structure-activity relationship |
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| 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(mt)。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mt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Rcv2依次为0.936和0.850。通过R2、Radj2、F、Rcv2、VIF、AIC、FIT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(mt) 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 mt．The correlation coefficients (R2) and leave-one-out ( LOO ) cross validation Rcv2 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, Radj2, F, Rcv2, VIF, AIC,FIT 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. |
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