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。
Benzoic acid and its 12 analogues were docked with tyrosinase by using Auto Dock 4.2 and i GEMDOCK 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 Auto Dock 4.2 showed that the change in Cu charge had a signifi cant effect on binding free energy, and the linear correlation coeffi cient between binding free energy and p IC50 was up to 0.803 6 when Cu charge was 2.0, but the linear correlation coeffi cient from i GEMDOCK 2.1 was poor. The prediction capacity of Auto Dock 4.2 was more reliable than that of i GEMDOCK 2.1.
出处
《食品科学》
EI
CAS
CSCD
北大核心
2016年第3期87-90,共4页
Food Science
关键词
酪氨酸酶
苯甲酸
抑制剂
分子对接
tyrosinase
benzoic acid
inhibitors
molecular docking
