Home > Publications database > In vitro study of Hesperetin and Hesperidin as inhibitors of zika and chikungunya virus proteases > print

001     904310
005     20220103172037.0
024 7 _ |a 10.1371/journal.pone.0246319
|2 doi
024 7 _ |a 2128/29711
|2 Handle
024 7 _ |a altmetric:101416969
|2 altmetric
024 7 _ |a pmid:33661906
|2 pmid
024 7 _ |a WOS:000626604100104
|2 WOS
037 _ _ |a FZJ-2021-05880
082 _ _ |a 610
100 1 _ |a Eberle, Raphael J.
|0 P:(DE-Juel1)179561
|b 0
|e Corresponding author
245 _ _ |a In vitro study of Hesperetin and Hesperidin as inhibitors of zika and chikungunya virus proteases
260 _ _ |a San Francisco, California, US
|c 2021
|b PLOS
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1640944544_23406
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a The potential outcome of flavivirus and alphavirus co-infections is worrisome due to the development of severe diseases. Hundreds of millions of people worldwide live under the risk of infections caused by viruses like chikungunya virus (CHIKV, genus Alphavirus), dengue virus (DENV, genus Flavivirus), and zika virus (ZIKV, genus Flavivirus). So far, neither any drug exists against the infection by a single virus, nor against co-infection. The results described in our study demonstrate the inhibitory potential of two flavonoids derived from citrus plants: Hesperetin (HST) against NS2B/NS3pro of ZIKV and nsP2pro of CHIKV and, Hesperidin (HSD) against nsP2pro of CHIKV. The flavonoids are noncompetitive inhibitors and the determined IC50 values are in low µM range for HST against ZIKV NS2B/NS3pro (12.6 ± 1.3 µM) and against CHIKV nsP2pro (2.5 ± 0.4 µM). The IC50 for HSD against CHIKV nsP2pro was 7.1 ± 1.1 µM. The calculated ligand efficiencies for HST were > 0.3, which reflect its potential to be used as a lead compound. Docking and molecular dynamics simulations display the effect of HST and HSD on the protease 3D models of CHIKV and ZIKV. Conformational changes after ligand binding and their effect on the substrate-binding pocket of the proteases were investigated. Additionally, MTT assays demonstrated a very low cytotoxicity of both the molecules. Based on our results, we assume that HST comprise a chemical structure that serves as a starting point molecule to develop a potent inhibitor to combat CHIKV and ZIKV co-infections by inhibiting the virus proteases.
536 _ _ |a 5244 - Information Processing in Neuronal Networks (POF4-524)
|0 G:(DE-HGF)POF4-5244
|c POF4-524
|f POF IV
|x 0
588 _ _ |a Dataset connected to CrossRef, Journals: juser.fz-juelich.de
700 1 _ |a Olivier, Danilo S.
|0 0000-0003-1269-3783
|b 1
700 1 _ |a Pacca, Carolina C.
|0 P:(DE-HGF)0
|b 2
700 1 _ |a Avilla, Clarita M. S.
|0 P:(DE-HGF)0
|b 3
700 1 _ |a Nogueira, Mauricio L.
|0 P:(DE-HGF)0
|b 4
700 1 _ |a Amaral, Marcos S.
|0 0000-0001-8101-6933
|b 5
700 1 _ |a Willbold, Dieter
|0 P:(DE-Juel1)132029
|b 6
|u fzj
700 1 _ |a Arni, Raghuvir K.
|0 P:(DE-HGF)0
|b 7
700 1 _ |a Coronado, Monika A.
|0 P:(DE-Juel1)180738
|b 8
|e Corresponding author
|u fzj
773 _ _ |a 10.1371/journal.pone.0246319
|g Vol. 16, no. 3, p. e0246319 -
|0 PERI:(DE-600)2267670-3
|n 3
|p e0246319 -
|t PLOS ONE
|v 16
|y 2021
|x 1932-6203
856 4 _ |u https://juser.fz-juelich.de/record/904310/files/journal.pone.0246319.pdf
|y OpenAccess
909 C O |o oai:juser.fz-juelich.de:904310
|p openaire
|p open_access
|p VDB
|p driver
|p dnbdelivery
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 0
|6 P:(DE-Juel1)179561
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 6
|6 P:(DE-Juel1)132029
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 8
|6 P:(DE-Juel1)180738
913 1 _ |a DE-HGF
|b Key Technologies
|l Natural, Artificial and Cognitive Information Processing
|1 G:(DE-HGF)POF4-520
|0 G:(DE-HGF)POF4-524
|3 G:(DE-HGF)POF4
|2 G:(DE-HGF)POF4-500
|4 G:(DE-HGF)POF
|v Molecular and Cellular Information Processing
|9 G:(DE-HGF)POF4-5244
|x 0
914 1 _ |y 2021
915 _ _ |a Creative Commons Attribution CC BY 4.0
|0 LIC:(DE-HGF)CCBY4
|2 HGFVOC
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0160
|2 StatID
|b Essential Science Indicators
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1050
|2 StatID
|b BIOSIS Previews
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1190
|2 StatID
|b Biological Abstracts
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0600
|2 StatID
|b Ebsco Academic Search
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1040
|2 StatID
|b Zoological Record
|d 2021-02-04
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b PLOS ONE : 2019
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0501
|2 StatID
|b DOAJ Seal
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0500
|2 StatID
|b DOAJ
|d 2021-02-04
915 _ _ |a WoS
|0 StatID:(DE-HGF)0113
|2 StatID
|b Science Citation Index Expanded
|d 2021-02-04
915 _ _ |a Fees
|0 StatID:(DE-HGF)0700
|2 StatID
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
|d 2021-02-04
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
|d 2021-02-04
915 _ _ |a OpenAccess
|0 StatID:(DE-HGF)0510
|2 StatID
915 _ _ |a Peer Review
|0 StatID:(DE-HGF)0030
|2 StatID
|b ASC
|d 2021-02-04
915 _ _ |a Article Processing Charges
|0 StatID:(DE-HGF)0561
|2 StatID
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0320
|2 StatID
|b PubMed Central
|d 2021-02-04
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
|d 2021-02-04
920 1 _ |0 I:(DE-Juel1)IBI-7-20200312
|k IBI-7
|l Strukturbiochemie
|x 0
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)IBI-7-20200312
980 1 _ |a FullTexts

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21