基于密度泛函理论的萜类化合物促进药物经人体皮肤吸收的定量构效关系模型研究

发布时间：2018-03-13 11:37

本文选题：结构参数　切入点：热力学参数　出处：《中国药学杂志》2015年15期 　论文类型：期刊论文

【摘要】：目的主要以表征分子"反应活性"的结构参数为自变量,建立预测其经皮促渗活性的定量构效关系模型(QSAR)。方法采用DFT中的B3/LYP方法 ,在6-311++G(2d,p)基组上,对41种萜类化合物进行结构优化,计算其结构参数和热力学参数,用逐步线性回归中的后退法建立预测萜类化合物促进药物经人体皮肤吸收的定量构效关系模型。结果得到复相关系数(r2)为0.655,交互检验系数的平方RCV2为0.654。模型表明,表面静电势(VS,ta,VS,max,VS,min)、化学势(λ)、热容(Cp)、偶极矩(D)与萜类化合物的离体经皮促渗活性间具有良好的线性相关性。结论由密度泛函量子化学理论获得的反应活性指标可更好地模拟促渗剂结构与其经皮促渗活性间的相关性,有利于定量构效关系模型的合理解释。
[Abstract]:The main purpose of molecular structural characterization "activity" as independent variables, establish the quantitative prediction of percutaneous permeation promoting activity structure-activity relationship model (QSAR). Methods B3/LYP DFT, 6-311++G (2D, P) basis set, the structure optimization of the 41 kinds of terpenoids, calculation the structural and thermodynamic parameters, using backward stepwise linear regression in forecasting terpenoids by human skin absorption of drugs to promote quantitative structure-activity relationship model. The multiple correlation coefficient (R2) was 0.655, RCV2 coefficient for square cross validation 0.654. model showed that the surface electrostatic potential (VS, Ta, VS VS, min, max), the chemical potential (lambda), heat (Cp), dipole moment (D) and in vitro terpenoids permeation has a good linear correlation between the reactivity index. The activity conclusion obtained by density functional theory of quantum chemistry can better simulate enhancers structure The correlation between the transcutaneous permeation activity is beneficial to the rational interpretation of the quantitative structure-activity relationship model.

【作者单位】：山西医科大学药学院;
【基金】：山西省自然科学基金资助项目(2012011007-5) 山西省科技攻关资助项目(20140313018-8)
【分类号】：R94

【共引文献】