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

Research output: Contribution to journalArticlepeer-review

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 languageEnglish (US)
Article number3830
JournalMolecules
Volume25
Issue number17
DOIs
StatePublished - 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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