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Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach

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2022
Identification_of_SARS.pdf (910.2Kb)
Authors
Senćanski, Milan
Perović, Vladimir
Milićević, Jelena
Todorović, Tamara
Prodanović, Radivoje
Veljković, Veljko
Paessler, Slobodan
Glišić, Sanja
Article (Published version)
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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.
Keywords:
drug repurposing / ISM / molecular docking / Papain-like protease / SARS-CoV-2
Source:
ChemistryOpen, 2022, 11, 2, e202100248-
Publisher:
  • Wiley-VCH
Funding / projects:
  • COVIDTARGET – Repurposing of drugs for prevention and treatment of Covid-19 (RS-7551100)
Note:
  • A previous version of this manuscript has been deposited on a preprint server: https://doi.org/10.33774/chemrxiv-2021-39cd6-v2
Related info:
  • Version of
    https://doi.org/10.33774/chemrxiv-2021-39cd6-v2

DOI: 10.1002/open.202100248

ISSN: 2191-1363

WoS: 000760306500002

Scopus: 2-s2.0-85124056675
[ Google Scholar ]
4
URI
http://cherry.chem.bg.ac.rs/handle/123456789/5041
Collections
  • Publikacije / Publications
  • COVIDTARGET
Institution/Community
Hemijski fakultet / Faculty of Chemistry
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 . .

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