Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach
Authors
Senćanski, Milan
Perović, Vladimir
Milićević, Jelena
Todorović, Tamara

Prodanović, Radivoje

Veljković, Veljko
Paessler, Slobodan
Glišić, Sanja
Article (Published version)
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Show full item recordAbstract
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-2Source:
ChemistryOpen, 2022, 11, 2, e202100248-Publisher:
- Wiley-VCH
Funding / projects:
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:
DOI: 10.1002/open.202100248
ISSN: 2191-1363
WoS: 000760306500002
Scopus: 2-s2.0-85124056675
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Hemijski fakultet / Faculty of ChemistryTY - 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 . .