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

ABSTRACT: 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.

SUBMITTER: Protic S 

PROVIDER: S-EPMC9915632 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature

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In Silico and In Vitro Inhibition of SARS-CoV-2 PL<sup>pro</sup> with Gramicidin D.

Protić Sara S   Kaličanin Nevena N   Sencanski Milan M   Prodanović Olivera O   Milicevic Jelena J   Perovic Vladimir V   Paessler Slobodan S   Prodanović Radivoje R   Glisic Sanja S  

International journal of molecular sciences 20230119 3

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 PL<sup>pro</sup> inhibitors. The Drugbank database was searched first, using the Informational Spectrum Method for Small Molecules, followed by molecular docking. Gr  ...[more]

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