In silicoDrug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking

In December 2019, an infectious disease caused by the coronavirus SARS-CoV-2 appeared in Wuhan, China. This disease (COVID-19) spread rapidly worldwide, and on March 2020 was declared a pandemic by the World Health Organization (WHO). Today, over 21 million people have been infected, with more than 750.000 casualties. Today, no vaccine or antiviral drug is available. While the development of a vaccine might take at least a year, and for a novel drug, even longer; finding a new use to an old drug (drug repurposing) could be the most effective strategy. We present a docking-based screening using a quantum mechanical scoring of a library built from approved drugs and compounds undergoing clinical trials, against three SARS-CoV-2 target proteins: the spike or S-protein, and two proteases, the main protease and the papain-like protease. The S-protein binds directly to the Angiotensin Converting Enzyme 2 receptor of the human host cell surface, while the two proteases process viral polyproteins. Following the analysis of our structure-based compound screening, we propose several structurally diverse compounds (either FDA-approved or in clinical trials) that could display antiviral activity against SARS-CoV-2. Clearly, these compounds should be further evaluated in experimental assays and clinical trials to confirm their actual activity against the disease. We hope that these findings may contribute to the rational drug design against COVID-19.

Automated summary

The paragraph discusses the emergence of COVID-19 caused by SARS-CoV-2 in December 2019 in Wuhan, China, becoming a global pandemic by March 2020. Over 21 million cases and 750,000 deaths have been reported worldwide. It suggests the use of drug repurposing as a potentially effective strategy, presenting a docking-based screening of approved drugs and compounds for potential antiviral activity against SARS-CoV-2. Further evaluation and clinical trials are necessary to confirm the efficacy of these compounds in treating COVID-19.