基于反向分子对接技术的异鼠李素靶标的预测
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篇名: 基于反向分子对接技术的异鼠李素靶标的预测
TITLE:
摘要: 目的:利用反向分子对接技术对异鼠李素的潜在靶标进行预测。方法:采用idTarget软件对蛋白质数据库中异鼠李素的潜在靶标进行筛选,利用PyRx 0.8软件中的autodock vina模块对筛选的结果进行分子对接验证。结果:异鼠李素与硫氧还蛋白还原酶1、凝血酶、二氢叶酸还原酶、核受体ROR-α等4种靶蛋白的结合较好,其结合能(ΔGpred)分别为-11.7、-10.34、-10.11、-10.07 kcal/mol;分子对接验证结果显示,异鼠李素与4种靶蛋白核心氨基酸具有静电作用力、氢键、范德华力等相互作用。结论:硫氧还蛋白还原酶1、凝血酶、二氢叶酸还原酶、核受体ROR-α可能是异鼠李素的潜在靶标。
ABSTRACT: OBJECTIVE: To predict potential isorhamnetin targets via reverse molecular docking. METHOD: idTarget was used to screen potential targets in the database of isorhamnetin and proteins. The autodock vina in PyRx 0.8 was utilized to verify the results after screening via molecular docking. RESULTS: Isorhamnetin was well combined with 4 kinds of target proteins including thioredoxin reductase 1, thrombin, dihydrofolate reductase and nuclear receptor ROR-α, respectively with ΔGpred of -11.7, -10.34, -10.11 and -10.07 kcal/mol. The results of the verification via molecular docking demonstrated electrostatic interaction, hydrogen bonding interaction and van der Waals force between isorhamnetin and the core amino acids of the 4 kinds of target proteins. CONCLUSIONS: Thioredoxin reductase 1, thrombin, dihydrofolate reductase and nuclear receptor ROR-α may be potential isorhamnetin targets.
期刊: 2016年第27卷第28期
作者: 崔明超,陈少军,崔文,董珂,江海龙,周海滨,凌庆枝
AUTHORS: CUI Mingchao,CHEN Shaojun,CUI Wen,DONG Ke,JIANG Hailong,ZHOU Haibin,LING Qingzhi
关键字: 异鼠李素;反向分子对接;靶蛋白;硫氧还蛋白还原酶1;凝血酶;二氢叶酸还原酶;核受体ROR-α;相互作用
KEYWORDS: Isorhamnetin; Reverse molecular docking; Target protein; Thioredoxin reductase 1; Thrombin; Dihydrofolate reductase; Nuclear receptor ROR-α; Interaction
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