| 邵开元,何华军,王刚,刘亚军,沈喜洲,胡文祥.化学通报,2017,80(11):1061-1066. |
| 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 |
| 投稿时间：2017-03-25 修订日期：2017-05-26 |
| DOI： |
| 中文关键词: 定量构效关系研究，化学势变化率，量子化学反应性指数，催眠活性 |
| 英文关键词:QSAR, The Chemical potential gradient, Quantum chemical reactivity index, Hypnotic activity |
| 基金项目: |
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| 中文摘要: |
| 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，我们引入了化学势变化率作为量子化学反应性指数参与了QSAR计算。本文通过催眠药类化合物催眠性能的定量构效关系研究后，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工作中，引入化学势变化率，有助于提高催眠药类化合物催眠活性的预测能力。本研究基于这样一个假设：在生物体内药物分子的化学势变化也将反映在观察生理响应或生物活性上按比例的变化。为此，我们通过催眠药类化合物的定量构效关系研究对其进行了初步验证。 |
| 英文摘要: |
| In order to improve correlation coefficient in QSAR and predict activity of related compounds more accurate, chemical potential gradient is lead into QSAR calculation as a quantum chemical reactivity index. By study on QSAR of hypnotics, it is found that when chemical potential gradient is added, QSAR correlation is raised, what’s more, the error of most compounds’ calculated values and experimental data is reduced. It shows that chemical potential gradient contributes to improve the forecasting ability of Hypnotics activity in QSAR.This study is based on the assumption that the changes in the chemical potential of the drug molecules in organism will also be reflected in a proportional change in the physiological response or biological activity observed . For this purpose, we has carried out a preliminary verification to it through the study on QSAR of hypnotics. |
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