Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach**

Milan Sencanski, Vladimir Perovic, Jelena Milicevic, Tamara Todorovic, Radivoje Prodanovic, Veljko Veljkovic, Slobodan Paessler, Sanja Glisic

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

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.

Original languageEnglish (US)
Article numbere202100248
JournalChemistryOpen
Volume11
Issue number2
DOIs
StatePublished - Feb 2022

Keywords

  • ISM
  • Papain-like protease
  • SARS-CoV-2
  • drug repurposing
  • molecular docking

ASJC Scopus subject areas

  • General Chemistry

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