In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D
Authors
Glišić, SanjaProdanović, Radivoje

Paessler, Slobodan
Perović, Vladimir
Milićević, Jelena
Prodanović, Olivera
Senčanski, Milan
Kaličanin, Nevena
Protić, Sara
Article (Published version)
Metadata
Show full item recordAbstract
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.
Keywords:
PLpro candidate inhibitor / PLpro / gramicidin D / COVID-19 / anti SARS-CoV-2Source:
Int. J. Mol. Sci., 2023, 24, 3, 1955-Publisher:
- MDPI
Funding / projects:
Collections
Institution/Community
Hemijski fakultet / Faculty of ChemistryTY - JOUR AU - Glišić, Sanja AU - Prodanović, Radivoje AU - Paessler, Slobodan AU - Perović, Vladimir AU - Milićević, Jelena AU - Prodanović, Olivera AU - Senčanski, Milan AU - Kaličanin, Nevena AU - Protić, Sara PY - 2023 UR - http://cherry.chem.bg.ac.rs/handle/123456789/5884 AB - 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. PB - MDPI T2 - Int. J. Mol. Sci. T1 - In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D VL - 24 IS - 3 SP - 1955 DO - 10.3390/ijms24031955 ER -
@article{ author = "Glišić, Sanja and Prodanović, Radivoje and Paessler, Slobodan and Perović, Vladimir and Milićević, Jelena and Prodanović, Olivera and Senčanski, Milan and Kaličanin, Nevena and Protić, Sara", year = "2023", 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.", publisher = "MDPI", journal = "Int. J. Mol. Sci.", title = "In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D", volume = "24", number = "3", pages = "1955", doi = "10.3390/ijms24031955" }
Glišić, S., Prodanović, R., Paessler, S., Perović, V., Milićević, J., Prodanović, O., Senčanski, M., Kaličanin, N.,& Protić, S.. (2023). In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D. in Int. J. Mol. Sci. MDPI., 24(3), 1955. https://doi.org/10.3390/ijms24031955
Glišić S, Prodanović R, Paessler S, Perović V, Milićević J, Prodanović O, Senčanski M, Kaličanin N, Protić S. In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D. in Int. J. Mol. Sci.. 2023;24(3):1955. doi:10.3390/ijms24031955 .
Glišić, Sanja, Prodanović, Radivoje, Paessler, Slobodan, Perović, Vladimir, Milićević, Jelena, Prodanović, Olivera, Senčanski, Milan , Kaličanin, Nevena, Protić, Sara, "In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D" in Int. J. Mol. Sci., 24, no. 3 (2023):1955, https://doi.org/10.3390/ijms24031955 . .