TY  - 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 . .

TY  - JOUR
AU  - Senćanski, Milan
AU  - Perović, Vladimir
AU  - Milićević, Jelena
AU  - Todorović, Tamara
AU  - Prodanović, Radivoje
AU  - Veljković, Veljko
AU  - Paessler, Slobodan
AU  - Glišić, Sanja
PY  - 2022
UR  - http://cherry.chem.bg.ac.rs/handle/123456789/5041
AB  - In the currentpandemic,findingan effectivedrugto preventortreatthe infectionis the highestpriority.A rapidand safeapproachto counteractCOVID-19is in silicodrugrepurposing.The SARS-CoV-2PLpropromotesviral replicationand modu-latesthe hostimmunesystem,resultingin inhibitionof thehostantiviralinnateimmuneresponse,and thereforeis anattractivedrugtarget.In this study,we useda combinedinsilicovirtualscreeningfor candidatesfor SARS-CoV-2PLproproteaseinhibitors.We usedthe Informationalspectrummethodappliedfor SmallMoleculesfor searchingthe Drugbankdatabasefollowedby moleculardocking.Afterin silicoscreen-ing of drugspace,we identified44 drugsas potentialSARS-CoV-2PLproinhibitorsthat we proposefor furtherexperimentaltesting.
PB  - Wiley-VCH
T2  - ChemistryOpen
T1  - Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach
VL  - 11
IS  - 2
SP  - e202100248
DO  - 10.1002/open.202100248
ER  - 

@article{
author = "Senćanski, Milan and Perović, Vladimir and Milićević, Jelena and Todorović, Tamara and Prodanović, Radivoje and Veljković, Veljko and Paessler, Slobodan and Glišić, Sanja",
year = "2022",
abstract = "In the currentpandemic,findingan effectivedrugto preventortreatthe infectionis the highestpriority.A rapidand safeapproachto counteractCOVID-19is in silicodrugrepurposing.The SARS-CoV-2PLpropromotesviral replicationand modu-latesthe hostimmunesystem,resultingin inhibitionof thehostantiviralinnateimmuneresponse,and thereforeis anattractivedrugtarget.In this study,we useda combinedinsilicovirtualscreeningfor candidatesfor SARS-CoV-2PLproproteaseinhibitors.We usedthe Informationalspectrummethodappliedfor SmallMoleculesfor searchingthe Drugbankdatabasefollowedby moleculardocking.Afterin silicoscreen-ing of drugspace,we identified44 drugsas potentialSARS-CoV-2PLproinhibitorsthat we proposefor furtherexperimentaltesting.",
publisher = "Wiley-VCH",
journal = "ChemistryOpen",
title = "Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach",
volume = "11",
number = "2",
pages = "e202100248",
doi = "10.1002/open.202100248"
}

Senćanski, M., Perović, V., Milićević, J., Todorović, T., Prodanović, R., Veljković, V., Paessler, S.,& Glišić, S.. (2022). Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach. in ChemistryOpen
Wiley-VCH., 11(2), e202100248.
https://doi.org/10.1002/open.202100248

Senćanski M, Perović V, Milićević J, Todorović T, Prodanović R, Veljković V, Paessler S, Glišić S. Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach. in ChemistryOpen. 2022;11(2):e202100248.
doi:10.1002/open.202100248 .

Senćanski, Milan, Perović, Vladimir, Milićević, Jelena, Todorović, Tamara, Prodanović, Radivoje, Veljković, Veljko, Paessler, Slobodan, Glišić, Sanja, "Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach" in ChemistryOpen, 11, no. 2 (2022):e202100248,
https://doi.org/10.1002/open.202100248 . .