Virtual Screening and Molecular Dynamics on Blockage of Key Drug Targets as Treatment for COVID-19 Caused by SARS-CoV-2

Ailan Huang; Xue Tang; Huimin Wu; Jun Zhang; Wanqi Wang; Zhiwei Wang; Li Song; Min-an Zhai; Lihui Zhao; Hailong Yang; Xiaohui Ma; Shuiping Zhou; Jinyong Cai

Working Paper Article Version 1 This version is not peer-reviewed

Version 1 : Received: 13 March 2020 / Approved: 15 March 2020 / Online: 15 March 2020 (02:34:14 CET)

The current outbreak of coronavirus disease (COVID-19) caused by SARS-CoV-2 in Wuhan, China has killed more than 2600 people since December 2019. Currently there is no effective treatment for this epidemic. Drug for anti SARS-CoV-2 are urgently needed. In this study we evaluated two compound libraries containing launched drugs and compounds from 300 kinds of Traditional Chinese Medicine in order to find anti SARS-CoV-2 drugs. Docking and then calculating binding free energy were performed as workflow against four key anti-SARS-CoV-2 drug targets, 3CLpro, PLpro and RdRp from SARSCoV-2, and AAK1 from human as well. As a result, drugs launched with potential for antiviral usage were selected in the hope of providing some knowledge for future drug discovery.

COVID-19; SARS-CoV-2; 3CLpro; PLpro; RdRp; AAK1; inhibitor; dock; molecular dynamics

Medicine and Pharmacology, Pharmacology and Toxicology

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Virtual Screening and Molecular Dynamics on Blockage of Key Drug Targets as Treatment for COVID-19 Caused by SARS-CoV-2

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