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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

宋新强,  张玉,  代二琴,  余亚军,  王磊,  杜宏涛

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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
shu
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
shu

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

  • 1. 信阳师范学院 生命科学学院, 河南 信阳 464000;

  • 2. 信阳师范学院 大别山农业生物资源保护与利用研究院, 河南 信阳 464000;

  • 3. 信阳市林业工作站, 河南 信阳 464000

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

  • 1. College of Life Sciences, Xinyang Normal University, Xinyang 464000, China;

  • 2. Institute for Conservation and Utilization of Agro-bioresources in Dabie Mountains, Xinyang Normal University, Xinyang 464000, China;

  • 3. Forestry Work Station in Xinyang, Xinyang 464000, China

  • 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.
    Abstract: ADME/T prediction was used to perform the first round screening from Traditional Chinese Medicine Database and Analysis Platform(TCMSP),then YASARA and molecular docking were used to screen again based on targets spike glycoprotein and angiotensin converting enzyme 2,and finally the interaction between target and drug was analyzed.425 candidate ingredients of traditional Chinese medicine were screened from TCMSP database, when targeted by Spike glycoprotein,12 ingredients were screened. They were contained artemisia apiacea, salvia miltiorrhiza bge, scutellaria baicalensis, pinellia ternate, liquorice, radixbupleuri and other traditional Chinese medicine. With ACE2 as the target, 77 components of traditional Chinese medicine were screened out, including salvia miltiorrhiza bge, scutellaria baicalensis, pinellia ternate, Liquorice, radix bupleuri, ephedra and other traditional Chinese medicine. At last, salviolone and dihydrotanshinlactone were found to be the potential inhibitor.
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  • 收稿日期:  2020-03-04
  • 修回日期:  2020-03-20
  • 刊出日期:  2020-04-10

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
  • 1. 信阳师范学院 生命科学学院, 河南 信阳 464000;
  • 2. 信阳师范学院 大别山农业生物资源保护与利用研究院, 河南 信阳 464000;
  • 3. 信阳市林业工作站, 河南 信阳 464000
    • 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.

  • 收稿日期: 2020-03-04
  • 修回日期: 2020-03-20
  • 刊出日期: 2020-04-10

  • 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
shu
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
shu

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