Identification of SARS-CoV-2 Papain-like Protease (PLpro) Inhibitors Using Combined Computational Approach
Аутори
Senćanski, MilanPerović, Vladimir
Milićević, Jelena S.
Todorović, Tamara
Prodanović, Radivoje
Veljković, Veljko
Paessler, Slobodan
Glišić, Sanja
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
drug repurposing / ISM / molecular docking / Papain-like protease / SARS-CoV-2Извор:
ChemistryOpen, 2022, 11, 2, e202100248-Финансирање / пројекти:
- 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
Колекције
Институција/група
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 . .