Quantum chemical analysis of reaction indices and reaction path for drug molecules
Quantum chemical analysis of reaction indices and reaction path for drug molecules
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药物分子反应指标和反应路径的量子化学分析
DOI：
10.1088/1742-6596/1290/1/012021
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Makoto Taiji
中科院分区：
文献类型：
--
作者：
Takao Otsuka;Noriaki Okimoto;Hiroaki Saito;Makoto Taiji
我们进行了一项量子化学研究，评估药物分子在细胞色素 P450 (CYP) 代谢反应中的化学反应性。在本研究中，我们重点关注分析化学反应性的两个见解：一是分子的福井反应指数，二是CYP代谢反应中药物分子与FeO-卟啉环部分之间氢跃迁反应的最小能量路径。福井指数是通过使用量子化学计算中熟悉的布居分析方法以数值方式获得的。我们对一些群体分析进行了评估，以清楚地阐明数值行为，然后评估药物分子反应性的潜力。另一方面，在分析CYP代谢反应的最小能量路径时，我们对CYP代谢反应第一步中的氢跃迁反应进行了微动弹性带（NEB）计算。我们报告了福井指数法的反应性结果，并显示了反应路径的 NEB 结果。
We performed a quantum chemical study on evaluating chemical reactivity for drug molecules in Cytochrome P450 (CYP) metabolic reaction. In this study, we focused on two insights for analysing the chemical reactivity: one is the Fukui reaction indices for a molecule, and the other is the minimum energy paths of hydrogen transition reaction between drug molecule and FeO-Porphyrin ring part on the CYP metabolic reaction. The Fukui indices are obtained numerically by using the familiar population analysis method in quantum chemical calculations. We performed the assessments of some population analyses to clarify the numerical behaviour clearly and then evaluated the potential of the reactivity of drug molecule. On the other hand, in the analysis of the minimum energy path for the CYP metabolic reaction, we performed the nudged elastic band (NEB) calculations for the hydrogen transition reaction in the first step of the CYP metabolic reaction. We report the findings for the reactivity from the Fukui indices method and also show the NEB results for the reaction paths.
影响因子：
4.4
作者：
Bultinck, P;Carbó-Dorca, R;Langenaeker, W
通讯作者：
Langenaeker, W