In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D
Autori
Protić, SaraKaličanin, Nevena
Senćanski, Milan
Prodanović, Olivera
Milićević, Jelena
Perović, Vladimir
Paessler, Slobodan
Prodanović, Radivoje
Glišić, Sanja
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
anti SARS-CoV-2 / PLpro / COVID-19 / gramicidin D / PLpro candidate inhibitorIzvor:
International Journal of Molecular Sciences, 2023, 24, 3, 1955-Izdavač:
- Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)
Finansiranje / projekti:
- COVIDTARGET – Repurposing of drugs for prevention and treatment of Covid-19 (RS-ScienceFundRS-Fond_2020_COVID19-7551100)
DOI: 10.3390/ijms24031955
ISSN: 1422-0067
PubMed: 36768280
WoS: 000933747600001
Scopus: 2-s2.0-85147866651
Institucija/grupa
IHTMTY - JOUR AU - Protić, Sara AU - Kaličanin, Nevena AU - Senćanski, Milan AU - Prodanović, Olivera AU - Milićević, Jelena AU - Perović, Vladimir AU - Paessler, Slobodan AU - Prodanović, Radivoje AU - Glišić, Sanja PY - 2023 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/5652 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 - Switzerland : 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 VL - 24 IS - 3 SP - 1955 DO - 10.3390/ijms24031955 ER -
@article{ author = "Protić, Sara and Kaličanin, Nevena and Senćanski, Milan and Prodanović, Olivera and Milićević, Jelena and Perović, Vladimir and Paessler, Slobodan and Prodanović, Radivoje and Glišić, 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 = "Switzerland : 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", volume = "24", number = "3", pages = "1955", doi = "10.3390/ijms24031955" }
Protić, S., Kaličanin, N., Senćanski, M., Prodanović, O., Milićević, J., Perović, V., Paessler, S., Prodanović, R.,& Glišić, S.. (2023). In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D. in International Journal of Molecular Sciences Switzerland : Multidisciplinary Digital Publishing Institute (MDPI)., 24(3), 1955. https://doi.org/10.3390/ijms24031955
Protić S, Kaličanin N, Senćanski M, Prodanović O, Milićević J, Perović V, Paessler S, Prodanović R, Glišić 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, Senćanski, Milan, Prodanović, Olivera, Milićević, Jelena, Perović, Vladimir, Paessler, Slobodan, Prodanović, Radivoje, Glišić, 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 . .