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D3Targets-2019-nCov v1.0_20200211.pdf (1.21 MB)

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

preprint
submitted on 10.02.2020, 17:15 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.

History

Email Address of Submitting Author

zjxu@simm.ac.cn

Institution

Shanghai Institute of Materia Medica, Chinese Academy of Sciences

Country

China

ORCID For Submitting Author

0000-0002-3063-8473

Declaration of Conflict of Interest

No confiflict of interest

Version Notes

version1 (20200211)

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