基于分子对接技术筛选抗新型冠状病毒的中药活性成分

宋新强 张玉 代二琴 余亚军 王磊 杜宏涛

宋新强, 张玉, 代二琴, 余亚军, 王磊, 杜宏涛. 基于分子对接技术筛选抗新型冠状病毒的中药活性成分[J]. 信阳师范学院学报(自然科学版), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007
引用本文: 宋新强, 张玉, 代二琴, 余亚军, 王磊, 杜宏涛. 基于分子对接技术筛选抗新型冠状病毒的中药活性成分[J]. 信阳师范学院学报(自然科学版), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007
SONG Xinqiang, ZHANG Yu, DAI Erqin, YU Yajun, WANG Lei, DU Hongtao. Screening of Active Ingredients from Traditional Chinese Medicine Against the Novel Coronavirus Based on Molecular Docking[J]. Journal of Xinyang Normal University (Natural Science Edition), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007
Citation: SONG Xinqiang, ZHANG Yu, DAI Erqin, YU Yajun, WANG Lei, DU Hongtao. Screening of Active Ingredients from Traditional Chinese Medicine Against the Novel Coronavirus Based on Molecular Docking[J]. Journal of Xinyang Normal University (Natural Science Edition), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007

基于分子对接技术筛选抗新型冠状病毒的中药活性成分

doi: 10.3969/j.issn.1003-0972.2020.02.007
基金项目: 

国家自然科学基金项目(U1804179);河南省科技攻关项目(202102310190);河南省创新型科技团队项目(2017083);信阳师范学院南湖学者青年项目(2018001)

详细信息
    作者简介:

    宋新强(1974-),男,河南商城人,副教授,博士,主要从事中药治疗疾病靶点筛选研究.

  • 中图分类号: R392.2

Screening of Active Ingredients from Traditional Chinese Medicine Against the Novel Coronavirus Based on Molecular Docking

  • 摘要: 运用ADME/T预测进行首轮筛选中药数据库TCMSP(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform)中的化学成分,然后分别以(刺突糖蛋白,Spike glycoprotein,简称S蛋白)和ACE2蛋白(血管紧张素转化酶2,Angiotensin Converting Enzyme 2,ACE2)为靶点,采用YASARA和AutoDock VINA进行第二轮虚拟筛选,最后基于靶点与药物相互作用位点对候选药物分子进行相互作用分析.从TCMSP数据库中筛选出425个候选中药成分,以S蛋白为靶点,筛选出中药成分有12个,包含在青蒿、丹参、黄芩、半夏、甘草、柴胡等;以ACE2为靶点,筛选出中药成分有77个,包含在丹参、甘草、黄芩、麻黄、杏仁、柴胡等,并最终找到潜在的抑制剂分子鼠尾草酚酮和二氢丹参内酯.
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  • 收稿日期:  2020-03-04
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基于分子对接技术筛选抗新型冠状病毒的中药活性成分

doi: 10.3969/j.issn.1003-0972.2020.02.007
    基金项目:

    国家自然科学基金项目(U1804179);河南省科技攻关项目(202102310190);河南省创新型科技团队项目(2017083);信阳师范学院南湖学者青年项目(2018001)

    作者简介:

    宋新强(1974-),男,河南商城人,副教授,博士,主要从事中药治疗疾病靶点筛选研究.

  • 中图分类号: R392.2

摘要: 运用ADME/T预测进行首轮筛选中药数据库TCMSP(Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform)中的化学成分,然后分别以(刺突糖蛋白,Spike glycoprotein,简称S蛋白)和ACE2蛋白(血管紧张素转化酶2,Angiotensin Converting Enzyme 2,ACE2)为靶点,采用YASARA和AutoDock VINA进行第二轮虚拟筛选,最后基于靶点与药物相互作用位点对候选药物分子进行相互作用分析.从TCMSP数据库中筛选出425个候选中药成分,以S蛋白为靶点,筛选出中药成分有12个,包含在青蒿、丹参、黄芩、半夏、甘草、柴胡等;以ACE2为靶点,筛选出中药成分有77个,包含在丹参、甘草、黄芩、麻黄、杏仁、柴胡等,并最终找到潜在的抑制剂分子鼠尾草酚酮和二氢丹参内酯.

English Abstract

宋新强, 张玉, 代二琴, 余亚军, 王磊, 杜宏涛. 基于分子对接技术筛选抗新型冠状病毒的中药活性成分[J]. 信阳师范学院学报(自然科学版), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007
引用本文: 宋新强, 张玉, 代二琴, 余亚军, 王磊, 杜宏涛. 基于分子对接技术筛选抗新型冠状病毒的中药活性成分[J]. 信阳师范学院学报(自然科学版), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007
SONG Xinqiang, ZHANG Yu, DAI Erqin, YU Yajun, WANG Lei, DU Hongtao. Screening of Active Ingredients from Traditional Chinese Medicine Against the Novel Coronavirus Based on Molecular Docking[J]. Journal of Xinyang Normal University (Natural Science Edition), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007
Citation: SONG Xinqiang, ZHANG Yu, DAI Erqin, YU Yajun, WANG Lei, DU Hongtao. Screening of Active Ingredients from Traditional Chinese Medicine Against the Novel Coronavirus Based on Molecular Docking[J]. Journal of Xinyang Normal University (Natural Science Edition), 2020, 33(2): 210-219. doi: 10.3969/j.issn.1003-0972.2020.02.007
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