What is it about?

The virus needs to reproduce after it entered the human cells. To make more new viruses, it relies on a few essential enzymes, one of which is named 3CLpro. We predicted the 3D structure of this enzyme, based on its similarity with another viral enzyme. Then, we used computational methods to find out which approved drug molecules will likely fit into the active site of the 3CLpro and block its functions. We found 16 candidates --- 2 of these are FDA-approved for acting against the hepatitis C virus: Epclusa (velpatasvir/sofosbuvir) and Harvoni (ledipasvir/sofosbuvir), with little side effects. These drugs may be repurposed to fight COVID-19.

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Why is it important?

COVID-19 (Wuhan coronavirus outbreak) is spreading globally at an alarming rate. Tens of thousands have been diagnosed, and fatalities are in the thousands since it was reported 1.5 months ago. At the moment, there is no sign of slowing down. Yet, there is no specific therapeutic treatment, although a few antiviral drugs are undergoing clinical trials. Targeted new medicines are badly needed. Because of this, we confined our searches to FDA-approved agents in the hope of identifying compounds which can enter trials immediately.


With the release of the viral genome information, the close relationship with the previous SARS coronavirus was immediately established. This justifies the prediction of the protein structure. We hope this work is timely in identifying drug candidates for this epidemic, which does not have a cure at the time of writing. The two anti-hepatitis C drugs we identified may work well because they may act independently on two viral components. Other top scorers are potentially useful inhibitors, but they come with substantial side effects.

Dr. Yu Wai Chen
Hong Kong Polytechnic University

Read the Original

This page is a summary of: Prediction of the SARS-CoV-2 (2019-nCoV) 3C-like protease (3CLpro) structure: virtual screening reveals velpatasvir, ledipasvir, and other drug repurposing candidates, F1000Research, February 2020, Faculty of 1000, Ltd., DOI: 10.12688/f1000research.22457.1.
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