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 inhibitor
Source:
International Journal of Molecular Sciences, 2023, 24, 3, 1955-
Publisher:
Multidisciplinary Digital Publishing Institute (MDPI)
TY - 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 . .
