期刊论文

中文

分子科学学报

1000-9035

2011

27

2

131-137

10.3969/j.issn.1000-9035.2011.02.013

湖南省优秀博士学位论文基金资助

本校为第一机构

采用密度泛函理论(DFT),Becke三参数混合泛函方法(B3LYP),在6-311+G(d)基组水平,对21种氨基喹啉类化合物分子结构进行几何优化和量化计算.进而将量子化学参数作为基础参数,并结合物理化学参数作为独立变量,以抗疟原虫活性数据pIC50为应变量,运用多元线性回归,建立模型,并通过留一(LOO)交叉验证法对模型进行验证.结果表明C(8)与取代基R1之间的键长R(8,11)、最低空轨道与最高占据轨道之间的能量差ε_(L-H)、辛醇-水分配系数LogP、化合物的总能量E_T、以及N(1)所带电荷Q(1)是影响氨基喹啉类化合物抗疟原虫活性的重要因素.本文所构建的模型具有良好的稳定性和预测能力,能用于对其抗疟原活性进行理论...

As an important component of alkaloid system,most of quinoline compounds are significantly bioactive.In this study,the geometries of 21 compounds were fully optimized at the density functional theory（DFT）/B3LYP level of theory with the 6-311＋G（d） basis set.Then models were build with a method of multiple linear regression by using quantum chemical parameters as basic parameters,physicochemical parameters as independent variables,and antiplasmodium activity data（Log1/Ic50） as dependent variable.The stability of the model was further teste...