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?:abstract
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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, almost 1,5 million people have been infected, with more than 85,000 casualties Today, no vaccine nor 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 br 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 br Following the anaylysis 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
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