Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach
Authors
Senćanski, MilanPerović, Vladimir
Milićević, Jelena S.
Todorović, Tamara
Prodanović, Radivoje
Veljković, Veljko
Paessler, Slobodan
Glišić, Sanja
Article (Published version)
Metadata
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-Funding / projects:
- COVIDTARGET – Repurposing of drugs for prevention and treatment of Covid-19 (RS-ScienceFundRS-Fond_2020_COVID19-7551100)
DOI: 10.1002/open.202100248
ISSN: 2191-1363
WoS: 000760306500002
Scopus: 2-s2.0-85124056675
Collections
Institution/Community
VinčaTY - JOUR AU - Senćanski, Milan AU - Perović, Vladimir AU - Milićević, Jelena S. AU - Todorović, Tamara AU - Prodanović, Radivoje AU - Veljković, Veljko AU - Paessler, Slobodan AU - Glišić, Sanja PY - 2022 UR - https://vinar.vin.bg.ac.rs/handle/123456789/10425 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. 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 S. 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.", 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. S., 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, 11(2), e202100248. https://doi.org/10.1002/open.202100248
Senćanski M, Perović V, Milićević JS, 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 S., 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 . .