摘要
采用量子化学半经验AM1法和从头计算HF/3-21g*方法,计算了42个抗HIV5-苯基-1-苯氨基-1氢-咪唑衍生物相关的量子化学参数,特别是计算了相应化合物的溶剂化自由能参数。在此基础上,结合传统理化参数,建立了相关系数高(r=0.938)、标准偏差较小(s=0.125)的回归方程(去掉化合物3);用留一法获得的交叉验证的相关系数平方Q2=0.799>0.5。研究结果对设计新的低毒抗HIV-1药物具有一定的指导意义。
Both AM1 semi-empirical quantum chemistry method and HF/3-21g ab initio method were employed to get related parameters or descriptors,particularly,the parameters of the solvation energy ΔG with polarizable continuum model,for 42 anti-HIV 5-phenyl-1-phenylamino-1H-imidazole derivatives with known cytotoxicity.With parameters of quantum chemical calculation and traditional ones,2 multiple linear regression models were obtained.The better regression equation has a high correlation coefficient （r=0.938） and a low standard deviation （s=0.125） and the squared correlation coefficient Q2 of the cross-validation is 0.799 （literaure：0.740） by leave-one-out method.The results have certain significance for the design of new anti-HIV-1 drugs with lower cytotoxicity.
出处
《药学学报》
CAS
CSCD
北大核心
2010年第2期274-278,共5页
Acta Pharmaceutica Sinica
