<p>The SARS-CoV-2 outbreak caused an
unprecedented global public health threat, having a high transmission rate with
currently no drugs or vaccines approved. An alternative powerful additional
approach to counteract COVID-19 is <em>in silico</em> drug repurposing. The
SARS-CoV-2 main protease is essential for viral replication and an attractive
drug target. In this study, we used the virtual screening (VS) protocol with
both long-range and short-range interactions to select candidate SARS-CoV-2
main protease inhibitors. First, the ISM applied for Small Molecules was used
for searching the Drugbank database and further followed by molecular docking.
After <em>in silico</em> screening of drug space, we identified 57 drugs as
potential SARS-CoV-2 main protease inhibitors that we propose for further
experimental testing.</p>
Discovery of Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity
