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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
2020 Molecules  

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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
more » ... ibitors. 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.
doi:10.3390/molecules25173830 pmid:32842509 pmcid:PMC7503980 fatcat:vvl4qk6rorfjfkpwpjhjcidt5i
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Milan Sencanski, Vladimir Perovic, Snezana B. Pajovic, Miroslav Adzic, Slobodan Paessler, Sanja Glisic. "Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method." Molecules 25.17 (2020) 3830