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Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method

preprint
submitted on 05.05.2020 and posted on 06.05.2020 by Milan Sencanski, Vladimir Perovic, Snezana 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 (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 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.

Funding

Ministry of Education, Science and Technological Development of the Republic of Serbia

History

Email Address of Submitting Author

sanja@vinca.rs

Institution

Institute of Nuclear Sciences VINCA

Country

Serbia

ORCID For Submitting Author

https://orcid.org/0000-0001-5691-1055

Declaration of Conflict of Interest

The authors have declared that no competing interests exist.

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