化学势变化率对催眠药类化合物QSAR影响

Effect of Chemical Potential Gradient on the QSAR of Hypnotics

为了改善定量构效关系研究中的相关性系数,更加精确地预测有关化合物的活性,我们引入化学势变化率作为量子化学反应性指数参与了QSAR计算。本文通过苯并二氮杂齛类化合物催眠性能的定量构效关系研究,发现引入了化学势变化率作为量子化学反应性指数后,QSAR相关性有所提高,大多数化合物的计算值与实验数据的误差减少。研究结果表明,在进行QSAR计算时,引入化学势变化率有助于提高苯并二氮杂齛类化合物催眠活性的预测能力。本研究基于这样一个假设:生物体内药物分子的化学势变化也将按比例地反映在生理反应或生物活性的变化中。为此,我们通过苯并二氮杂齛类化合物的定量构效关系研究进行了初步验证。

In order to improve correlation coefficient in QSAR and predict activity of related compounds more accurately,chemical potential gradient was lead into QSAR calculation as a quantum chemical reactivity index. By the research on QSAR of benzodiazepines,it was found that when chemical potential gradient was added,QSAR correlation was raised,what＇s more,the error between most compounds＇ calculated values and experimental data were decreased. It showed that chemical potential gradient contributed to improve the forecasting ability of benzodiazepines＇ hypnotic activity in QSAR. This study was based on the hypothesis that the chemical potential changes of drug molecules in organisms would be reflected in the changes of physiological response or biological activity according to the proportion. For this purpose,we performed a preliminary validation of the QSAR on the studies of benzodiazepines.