Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel <i>In Silico</i> Method

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel <i>In Silico</i> Method

Milan Sencanski, Vladimir Perovic, Snezana B. Pajovic, Miroslav Adzic, Slobodan Paessler, Sanja Glisic

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 in silico 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 protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing.

2020

SARS-CoV-2, drug repurposing, virtual screening, ISM, main protease M^pro

10.3390/molecules25173830

Biotemas

Universidade Federal de Santa Catarina

Organic chemistry