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

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

doi:10.3390/molecules25173830

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

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

Pathology

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

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.

Original language	English (US)
Article number	3830
Journal	Molecules
Volume	25
Issue number	17
DOIs	https://doi.org/10.3390/molecules25173830
State	Published - Sep 2020

Keywords

Drug repurposing
ISM
Main protease M
SARS-CoV-2
Virtual screening

ASJC Scopus subject areas

Analytical Chemistry
Chemistry (miscellaneous)
Molecular Medicine
Pharmaceutical Science
Drug Discovery
Physical and Theoretical Chemistry
Organic Chemistry

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10.3390/molecules25173830

Cite this

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AU - Perovic, Vladimir

AU - Pajovic, Snezana B.

AU - Adzic, Miroslav

AU - Paessler, Slobodan

AU - Glisic, Sanja

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

Abstract

Keywords

ASJC Scopus subject areas

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