Identification of SARS‐CoV‐2 Papain‐like Protease (PLpro) Inhibitors Using Combined Computational Approach**
Dr. Milan Sencanski,
Dr. Vladimir Perovic,
Dr. Jelena Milicevic,
Dr. Tamara Todorovic,
Dr. Radivoje Prodanovic,
Dr. Veljko Veljkovic,
Dr. Slobodan Paessler,
Dr. Sanja Glisic
Affiliations
Dr. Milan Sencanski
Laboratory of Bioinformatics and Computational Chemistry Institute of Nuclear Sciences Vinca National Institute of the Republic of Serbia University of Belgrade Mike Petrovica Alasa 12–14 11000 Belgrade Serbia
Dr. Vladimir Perovic
Laboratory of Bioinformatics and Computational Chemistry Institute of Nuclear Sciences Vinca National Institute of the Republic of Serbia University of Belgrade Mike Petrovica Alasa 12–14 11000 Belgrade Serbia
Dr. Jelena Milicevic
Laboratory of Bioinformatics and Computational Chemistry Institute of Nuclear Sciences Vinca National Institute of the Republic of Serbia University of Belgrade Mike Petrovica Alasa 12–14 11000 Belgrade Serbia
Dr. Tamara Todorovic
Faculty of Chemistry University of Belgrade Studentski Trg 12–16 11000 Belgrade Serbia
Dr. Radivoje Prodanovic
Faculty of Chemistry University of Belgrade Studentski Trg 12–16 11000 Belgrade Serbia
Dr. Veljko Veljkovic
Biomed Protection Galveston TX 77550 USA
Dr. Slobodan Paessler
Department of Pathology University of Texas Medical Branch Galveston TX 77550 USA
Dr. Sanja Glisic
Laboratory of Bioinformatics and Computational Chemistry Institute of Nuclear Sciences Vinca National Institute of the Republic of Serbia University of Belgrade Mike Petrovica Alasa 12–14 11000 Belgrade Serbia
Abstract In the current pandemic, finding an effective drug to prevent or treat the infection is the highest priority. A rapid and safe approach to counteract COVID‐19 is in silico drug repurposing. The SARS‐CoV‐2 PLpro promotes viral replication and modulates the host immune system, resulting in inhibition of the host antiviral innate immune response, and therefore is an attractive drug target. In this study, we used a combined in silico virtual screening for candidates for SARS‐CoV‐2 PLpro protease inhibitors. We used the Informational spectrum method applied for Small Molecules for searching the Drugbank database followed by molecular docking. After in silico screening of drug space, we identified 44 drugs as potential SARS‐CoV‐2 PLpro inhibitors that we propose for further experimental testing.
