In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D
Authorized Users Only
2023
Authors
Protić, SaraKaličanin, Nevena
Sencanski, Milan
Prodanović, Olivera

Milicevic, Jelena
Perovic, Vladimir
Paessler, Slobodan
Prodanović, Radivoje

Glisic, Sanja
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:
anti SARS-CoV-2 / PLpro / COVID-19 / gramicidin D / PLpro candidate inhibitorSource:
International Journal of Molecular Sciences, 2023, 24, 3, 1955-Publisher:
- Multidisciplinary Digital Publishing Institute (MDPI)
Funding / projects:
Collections
Institution/Community
Institut za multidisciplinarna istraživanjaTY - JOUR AU - Protić, Sara AU - Kaličanin, Nevena AU - Sencanski, Milan AU - Prodanović, Olivera AU - Milicevic, Jelena AU - Perovic, Vladimir AU - Paessler, Slobodan AU - Prodanović, Radivoje AU - Glisic, Sanja PY - 2023 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/1796 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 - Multidisciplinary Digital Publishing Institute (MDPI) T2 - International Journal of Molecular Sciences T1 - In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D IS - 3 SP - 1955 VL - 24 DO - 10.3390/ijms24031955 ER -
@article{ author = "Protić, Sara and Kaličanin, Nevena and Sencanski, Milan and Prodanović, Olivera and Milicevic, Jelena and Perovic, Vladimir and Paessler, Slobodan and Prodanović, Radivoje and Glisic, Sanja", 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 = "Multidisciplinary Digital Publishing Institute (MDPI)", journal = "International Journal of Molecular Sciences", title = "In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D", number = "3", pages = "1955", volume = "24", doi = "10.3390/ijms24031955" }
Protić, S., Kaličanin, N., Sencanski, M., Prodanović, O., Milicevic, J., Perovic, V., Paessler, S., Prodanović, R.,& Glisic, S.. (2023). In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D. in International Journal of Molecular Sciences Multidisciplinary Digital Publishing Institute (MDPI)., 24(3), 1955. https://doi.org/10.3390/ijms24031955
Protić S, Kaličanin N, Sencanski M, Prodanović O, Milicevic J, Perovic V, Paessler S, Prodanović R, Glisic S. In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D. in International Journal of Molecular Sciences. 2023;24(3):1955. doi:10.3390/ijms24031955 .
Protić, Sara, Kaličanin, Nevena, Sencanski, Milan, Prodanović, Olivera, Milicevic, Jelena, Perovic, Vladimir, Paessler, Slobodan, Prodanović, Radivoje, Glisic, Sanja, "In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D" in International Journal of Molecular Sciences, 24, no. 3 (2023):1955, https://doi.org/10.3390/ijms24031955 . .