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
Affiliations
Milan Sencanski
Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia
Vladimir Perovic
Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia
Snezana B. Pajovic
Department of Molecular Biology and Endocrinology, VINCA Institute of Nuclear Sciences, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia
Miroslav Adzic
Department of Molecular Biology and Endocrinology, VINCA Institute of Nuclear Sciences, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia
Slobodan Paessler
Department of Pathology, University of Texas Medical Branch, Galveston, TX 77555, USA
Sanja Glisic
Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia
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.
