Preprint Hypothesis Version 1 This version is not peer-reviewed

Virtual Screening of Inhibitors Against Spike Glycoprotein of 2019 Novel Corona Virus: A Drug Repurposing Approach

Version 1 : Received: 2 March 2020 / Approved: 3 March 2020 / Online: 3 March 2020 (11:41:51 CET)
Version 2 : Received: 20 March 2020 / Approved: 23 March 2020 / Online: 23 March 2020 (10:19:17 CET)

How to cite: Senathilake, K.; Samarakoon, S.; Tennekoon, K. Virtual Screening of Inhibitors Against Spike Glycoprotein of 2019 Novel Corona Virus: A Drug Repurposing Approach. Preprints 2020, 2020030042 (doi: 10.20944/preprints202003.0042.v1). Senathilake, K.; Samarakoon, S.; Tennekoon, K. Virtual Screening of Inhibitors Against Spike Glycoprotein of 2019 Novel Corona Virus: A Drug Repurposing Approach. Preprints 2020, 2020030042 (doi: 10.20944/preprints202003.0042.v1).

Abstract

The novel coronavirus (2019-nCoV) is a human and animal pathogen recently emerged in the city of Wuhan in Hubei province of China, causing a spectrum of severe respiratory illnesses. Corona viruses makes entry in to human cells through its spike (S) protein that binds to cell surface receptors. Wide spread of 2019-nCoV has been attributed to relatively high affinity of S protein to its receptor. Although S protein is a highly importantdrug target, unavailability of a high-resolution crystal structure and solvent accessible binding surface has made it a tedious target for current rapid virtual screening. A homology model of the receptor binding domain (RBD) of 2019 -n CoV S protein that is reasonably acceptable for drug screening was prepared using a high resolution crystal structure of SARS corona virus (SARS CoV)S protein. Data obtained from RBD- receptor docking experiments and published molecular dynamics experiments were used to map a RBD-receptor interaction hotspot that can be used for designing small molecule inhibitors. The hot spot was then used for virtual screening of more than 3000 drugs approved by U.S Food and Drug Administration (FDA) and other authorities for human use. Two anthracycline class drugs (zorubicin and aclarubicin) and a food dye (E 155) were predicted to be potent inhibitors of RBD – receptor interaction. Results of present study provide evidence for the potential of these compounds asprophylactic medications or for use to reduce disease severity of COVID -19.

Subject Areas

COVID -19; 2019-nCoV; spike (S) protein; zorubicin; aclarubicin

Comments (1)

Comment 1
Received: 19 March 2020
Commenter: Shanaka Jayatilake
The commenter has declared there is no conflict of interests.
Comment: Proud as a Sri Lankan I hope this would be a basis of further researches to be carried out.
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