摘要
采用Chem3D软件自带的分子力学MM2模块对17种4-(1-哌嗪)类香豆素化合物进行几何结构预优化。通过DFT中B3LYP方法在6-31G(d,p)基组水平上对其进行几何构型的全优化。提取Gaussian以及HyperChem软件中相关的量子化学参数并进行相关分析以及回归分析,构建了最优的QSAR模型:lg(1/IC50)=-104.3(±35.203)×ELUMO-0.003(±0.001)EHF-25.549(±7.278),n=11,R=0.821,R2=0.674,R2(cv)=0.593,σ=0.257,F=18.028。
The structures of seventeen 4-（1-piperazinyl）coumarin compounds were preliminarily optimized by the molecular mechanics MM2 force field.The structures of the target compounds were totally optimized at the 6-31G（d,p） basis set level by B3LYP method of density functional theory（DFT）.The related quantum chemistry parameters obtained from Gaussian and HyperChem softwares were analyzed.The optimum QSAR equation was established as follows： lg（1/IC50）=-104.3（±35.203）ELUMO-0.003 ×（±0.001） EHF-25.549（±7.278）,n=11,R=0.821,R2=0.674,R2（cv）=0.593,σ=0.257,F=18.028.
出处
《青岛科技大学学报（自然科学版）》
CAS
北大核心
2013年第3期248-253,共6页
Journal of Qingdao University of Science and Technology:Natural Science Edition
