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Docking analysis of phenolic acid and flavonoids with selected TAS2R receptors and in vitro experiment

cris.virtual.author-orcid0000-0002-9498-819X
cris.virtual.author-orcid0000-0002-9011-8592
cris.virtual.author-orcid0000-0003-2834-0405
cris.virtual.author-orcid#PLACEHOLDER_PARENT_METADATA_VALUE#
cris.virtualsource.author-orcidd9f431b5-a0b9-488d-959c-edc054dfb309
cris.virtualsource.author-orcid5a92c57a-50a8-4d53-a17d-17ad767a350e
cris.virtualsource.author-orcida13de6c4-588c-42db-93b8-c78ea84734b3
cris.virtualsource.author-orcid#PLACEHOLDER_PARENT_METADATA_VALUE#
dc.abstract.enCornelian cherry fruits contain a wide range of phenolic acids, flavonoids, and other secondary metabolites. Selected flavonoids may inhibit the perceiving of bitterness, however, the full mechanism with all TAS2R bitter taste receptors is not known. The aim of the study was to determine the inhibitory effect of Cornus mas phenolics against the bitterness receptors TAS2R13 and TAS2R3 through functional in vitro assays and coupling studies. The overall effect was validated by analysing the inhibition of the receptors activity in cells treated with tested cornelian cherry extracts. The strength of interaction with both TAS2R receptors varied between studied compounds with different binding affinity. Most compounds bonded with the TAS2R3 receptor through a long-distant hydrophobic interaction with Trp89A and π–π orbital overlapping—between phenolic and tryptophane aromatic rings. For TAS2R13 observed were various mechanisms of interaction with the compounds. Nonetheless, naringin and quercetin had most similar binding affinity to chloroquine and denatonium—the model agonists for the receptor.
dc.affiliationWydział Nauk o Żywności i Żywieniu
dc.affiliationWydział Leśny i Technologii Drewna
dc.affiliation.instituteKatedra Technologii Gastronomicznej i Żywności Funkcjonalnej
dc.affiliation.instituteKatedra Chemii
dc.contributor.authorSzczepaniak, Oskar
dc.contributor.authorJokiel, Maria
dc.contributor.authorStuper-Szablewska, Kinga
dc.contributor.authorKobus-Cisowska, Joanna
dc.date.access2024-10-22
dc.date.accessioned2024-10-23T10:58:00Z
dc.date.available2024-10-23T10:58:00Z
dc.date.copyright2024
dc.date.issued2024
dc.description.abstract<jats:title>Abstract</jats:title><jats:p>Cornelian cherry fruits contain a wide range of phenolic acids, flavonoids, and other secondary metabolites. Selected flavonoids may inhibit the perceiving of bitterness, however, the full mechanism with all TAS2R bitter taste receptors is not known. The aim of the study was to determine the inhibitory effect of <jats:italic>Cornus mas</jats:italic> phenolics against the bitterness receptors TAS2R13 and TAS2R3 through functional in vitro assays and coupling studies. The overall effect was validated by analysing the inhibition of the receptors activity in cells treated with tested cornelian cherry extracts. The strength of interaction with both TAS2R receptors varied between studied compounds with different binding affinity. Most compounds bonded with the TAS2R3 receptor through a long-distant hydrophobic interaction with Trp89A and π–π orbital overlapping—between phenolic and tryptophane aromatic rings. For TAS2R13 observed were various mechanisms of interaction with the compounds. Nonetheless, naringin and quercetin had most similar binding affinity to chloroquine and denatonium—the model agonists for the receptor.</jats:p>
dc.description.accesstimeat_publication
dc.description.bibliographyil., bibliogr.
dc.description.financeother
dc.description.financecost10414,85
dc.description.if3,8
dc.description.points140
dc.description.versionfinal_published
dc.description.volume14
dc.identifier.doi10.1038/s41598-024-66861-w
dc.identifier.issn2045-2322
dc.identifier.urihttps://sciencerep.up.poznan.pl/handle/item/1923
dc.languageen
dc.pbn.affiliationbiotechnology
dc.relation.ispartofScientific Reports
dc.relation.pagesart. 15983
dc.rightsCC-BY
dc.sciencecloudsend
dc.share.typeOPEN_JOURNAL
dc.subject.enCornus mas
dc.subject.enDocking calculations
dc.subject.enTAS2R
dc.subject.enBitter taste masking
dc.titleDocking analysis of phenolic acid and flavonoids with selected TAS2R receptors and in vitro experiment
dc.typeJournalArticle
dspace.entity.typePublication
oaire.citation.issue1
oaire.citation.volume14
project.funder.nameMNiSW/2019/170/RID
project.funder.namePOIR.04.01.02-00-0059/17
project.funder.nameSubwencja