齐墩果酸和熊果酸结构修饰物抗HIV活性的构效关系研究

Study on QSAR of anti-HIV activation of modifications of Oleanolic acid and Ursolic acid

选取实验测定的29种齐墩果酸和熊果酸衍生物抗HIV的IC50作为活性参数,与量化计算得到的电子结构指数进行相关和逐步回归分析,得到了定量构效关系方程。结果表明,EHOMO、SA、EHy是影响抗HIV活性的主要因素,尤其是EHOMO的变化对活性影响更大。

By selecting IC50 on anti-HIV of 29 modifications of oleanolic acid and ursolic acid as activation parameter and some quantum chemical indexes as argument,the paper analyzes the relationship and stepwise regression,and acquires QSAR equations.The result shows that the principal element of influence on anti-HIV activation are EHOMO、SA and EHy,especially the former.