In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D

Sara Protić, Nevena Kaličanin, Milan Sencanski, Olivera Prodanović, Jelena Milicevic, Vladimir Perovic, Slobodan Paessler, Radivoje Prodanović, Sanja Glisic

Research output: Contribution to journalArticlepeer-review


Finding an effective drug to prevent or treat COVID-19 is of utmost importance in tcurrent pandemic. Since developing a new treatment takes a significant amount of time, drug repurposing can be an effective option for achieving a rapid response. This study used a combined in silico virtual screening protocol for candidate SARS-CoV-2 PLpro inhibitors. The Drugbank database was searched first, using the Informational Spectrum Method for Small Molecules, followed by molecular docking. Gramicidin D was selected as a peptide drug, showing the best in silico interaction profile with PLpro. After the expression and purification of PLpro, gramicidin D was screened for protease inhibition in vitro and was found to be active against PLpro. The current study’s findings are significant because it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorable safety profile.

Original languageEnglish (US)
Article number1955
JournalInternational journal of molecular sciences
Issue number3
StatePublished - Feb 2023


  • COVID-19
  • PL
  • PL candidate inhibitor
  • anti SARS-CoV-2
  • gramicidin D

ASJC Scopus subject areas

  • Catalysis
  • Molecular Biology
  • Spectroscopy
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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