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《ChemRxiv，2月11日，D3Targets-2019-nCoV: A Web Server to Identify Potential Targets for Antivirals Against 2019-nCoV》

  • 来源专题：COVID-19科研动态监测
  • 编译者： zhangmin
  • 发布时间：2020-02-14

  • D3Targets-2019-nCoV: A Web Server to Identify Potential Targets for Antivirals Against 2019-nCoV

    Preprint submitted on 11.02.2020, 01:15 and posted on 11.02.2020, 11:51 by Yulong Shi Xinben Zhang Kaijie Mu Cheng Peng Zhengdan Zhu Xiaoyu Wang Yanqing Yang Zhijian Xu weiliang zhu

    2019-nCoV has caused more than 560 deaths as of 6 February 2020 worldwide, mostly in China. Although there are no effective drugs approved, many clinical trials are incoming or ongoing in China which utilize traditional chinese medicine or modern medicine. Moreover, many groups are working on the cytopathic effect assay to fight against 2019-nCoV, which will result in compounds with good activity yet unknown targets. Identifying potential drug targets will be of great importance to understand the underlying mechanism of how the drug works. Here, we compiled the 3D structures of 17 2019-nCoV proteins and 3 related human proteins, which resulted in 208 binding pockets. Each submitted compound will be docked to these binding pockets by the docking software smina and the docking results will be presented in ascending order of compound-target interaction energy (kcal/mol). We hope the computational tool will shed some light on the potential drug target for the identified antivirals. D3Targets-2019-nCoV is available free of charge at https://www.d3pharma.com/D3Targets-2019-nCoV/D3Docking/index.php.

    *注，本文为预印本论文手稿，是未经同行评审的初步报告，其观点仅供科研同行交流，并不是结论性内容，请使用者谨慎使用.

  • 原文来源：https://chemrxiv.org/articles/D3Targets-2019-nCoV_A_Web_Server_to_Identify_Potential_Targets_for_Antivirals_Against_2019-nCoV/11831163
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