Preprint
Article
Virtual Screening and Molecular Dynamics on Blockage of Key Drug Targets as Treatment for COVID-19 Caused by SARS-CoV-2
This version is not peer-reviewed.
Submitted:
13 March 2020
Posted:
15 March 2020
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Abstract
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.
Keywords:
COVID-19
; SARS-CoV-2
; 3CLpro
; PLpro
; RdRp
; AAK1
; inhibitor
; dock
; molecular dynamics
Preprints on COVID-19 and SARS-CoV-2
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
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