Finding an effective drug to prevent or treat COVID-19 is of utmost importance in tcurrentpandemic. Since developing a new treatment takes a significant amount of time, drug repurposingcan be an effective option for achieving a rapid response. This study used a combined in silico virtualscreening protocol for candidate SARS-CoV-2 PLpro inhibitors. The Drugbank database was searchedfirst, 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 inhibitionin vitro and was found to be active against PLpro. The current study’s findings are significantbecause it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorablesafety profile.
Keywords:
anti SARS-CoV-2 / PLpro / COVID-19 / gramicidin D / PLpro candidate inhibitor
Source:
International Journal of Molecular Sciences, 2023, 24, 3, 1955-
TY - JOUR
AU - Protić, Sara
AU - Kaličanin, Nevena
AU - Senćanski, Milan
AU - Prodanović, Olivera
AU - Milićević, Jelena S.
AU - Perović, Vladimir R.
AU - Paessler, Slobodan
AU - Prodanović, Radivoje
AU - Glišić, Sanja
PY - 2023
UR - https://vinar.vin.bg.ac.rs/handle/123456789/10644
AB - Finding an effective drug to prevent or treat COVID-19 is of utmost importance in tcurrentpandemic. Since developing a new treatment takes a significant amount of time, drug repurposingcan be an effective option for achieving a rapid response. This study used a combined in silico virtualscreening protocol for candidate SARS-CoV-2 PLpro inhibitors. The Drugbank database was searchedfirst, 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 inhibitionin vitro and was found to be active against PLpro. The current study’s findings are significantbecause it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorablesafety profile.
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 S. and Perović, Vladimir R. 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 tcurrentpandemic. Since developing a new treatment takes a significant amount of time, drug repurposingcan be an effective option for achieving a rapid response. This study used a combined in silico virtualscreening protocol for candidate SARS-CoV-2 PLpro inhibitors. The Drugbank database was searchedfirst, 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 inhibitionin vitro and was found to be active against PLpro. The current study’s findings are significantbecause it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorablesafety profile.",
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. S., Perović, V. R., 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, 24(3), 1955.
https://doi.org/10.3390/ijms24031955
Protić S, Kaličanin N, Senćanski M, Prodanović O, Milićević JS, Perović VR, 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 S., Perović, Vladimir R., 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 . .
