HIV蛋白酶抑制剂吡喃酮类化合物的QSAR研究

QSAR Study on Pyranones for Inhibitor of HIV Protease

用MNDO量化方法计算了16个吡喃酮类化合物的电子结构参数和疏水参数,探讨了药物物理化学参数与电子结构参数对抑制HIV蛋白酶的影响,得到一个线形关系显著的方程。结果表明,药物的疏水参数和分子中3个氧原于的净电荷之和是影响药物活性的主要因素。所得结果符合实验事实。

To study the effect of structural parameters of Pyrones on anti-AIDS, 16 Pyranone compounds have been calculated using MNDO quantum chemistry . The correlation analysis and the stepwise regression analysis are put in use. A significant linear equation is obtained. The result shows that the logP and the sum of net charges of three oxygen atoms are the primary factors that affect the bioactivity. And the result is better than what was reported previously.