| 苯甲酸及其类似物与酪氨酸酶分子对接研究 |
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| 引用本文： | 李慕紫,王庆华,王晓艺,何 云.苯甲酸及其类似物与酪氨酸酶分子对接研究[J].食品科学,2016,37(3):87-90. |
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| 作者姓名： | 李慕紫 王庆华 王晓艺 何 云 |
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| 作者单位： | 1.广东药学院中药学院，广东 广州 510006；2.广东药学院基础学院，广东 广州 510006 |
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| 摘 要： | 以Auto Dock 4.2和i GEMDOCK 2.1分子对接软件对13种苯甲酸类似物与酪氨酸酶进行模拟对接研究,探讨苯甲酸类似物对接结合自由能与实验测得的酶抑制活性的关系,并对分子对接结果进行分析。结果表明:Auto Dock 4.2程序中Cu电荷数的设置对结合自由能有显著影响,铜电荷数为2.0时,苯甲酸类似物结合自由能和p IC50(-lg IC50)线性相关系数可达0.803 6。i GEMDOCK 2.1预测苯甲酸类似物的结果线性较差,即Auto Dock 4.2较i GEMDOCK 2.1预测酪氨酸酶抑制剂的可靠性更高。
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| 关 键 词： | 酪氨酸酶 苯甲酸 抑制剂 分子对接 |
Molecular Docking of Benzoic Acid and Its Analogues with Tyrosinase |
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| LI Muzi,WANG Qinghua,WANG Xiaoyi,HE Yun.Molecular Docking of Benzoic Acid and Its Analogues with Tyrosinase[J].Food Science,2016,37(3):87-90. |
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| Authors: | LI Muzi WANG Qinghua WANG Xiaoyi HE Yun |
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| Affiliation: | 1. School of Traditional Chinese Medicine, Guangdong Pharmaceutical University, Guangzhou 510006, China;
2. School of Basic Courses, Guangdong Pharmaceutical University, Guangzhou 510006, China |
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| Abstract: | Benzoic acid and its 12 analogues were docked with tyrosinase by using AutoDock 4.2 and iGEMDOCK 2.1
software, respectively. The linear correlation between docking binding free energy and experimental inhibitory activity of
benzoic acid analogues was studied. The results from AutoDock 4.2 showed that the change in Cu charge had a significant
effect on binding free energy, and the linear correlation coefficient between binding free energy and pIC50 was up to 0.803 6
when Cu charge was 2.0, but the linear correlation coefficient from iGEMDOCK 2.1 was poor. The prediction capacity of
AutoDock 4.2 was more reliable than that of iGEMDOCK 2.1. |
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| Keywords: | tyrosinase benzoic acid inhibitors molecular docking |
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