In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D
Аутори
Glišić, SanjaProdanović, Radivoje
Paessler, Slobodan
Perović, Vladimir
Milićević, Jelena
Prodanović, Olivera
Senčanski, Milan
Kaličanin, Nevena
Protić, Sara
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
PLpro candidate inhibitor / PLpro / gramicidin D / COVID-19 / anti SARS-CoV-2Извор:
Int. J. Mol. Sci., 2023, 24, 3, 1955-Издавач:
- MDPI
Финансирање / пројекти:
- COVIDTARGET – Repurposing of drugs for prevention and treatment of Covid-19 (RS-ScienceFundRS-Fond_2020_COVID19-7551100)
Колекције
Институција/група
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 . .