Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets

Detalhes bibliográficos
Autor(a) principal: Ahmad, Ali Muhammad
Data de Publicação: 2023
Outros Autores: Rasul, Zahid, Rafey, Abdul, Amin, Adnan, Hanif, Muhammad, Pieters, Luc, Iqbal, Kashif
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Pharmaceutical Sciences
Texto Completo: https://www.revistas.usp.br/bjps/article/view/207930
Resumo: Flavonoids are a diverse class of polyphenolic substances largely found in plants including citrus peels and are reported to posess a variety of biological activities. We investigated important flavonoids apigenin, hesperidin, narigin, quercetin and tangeritine against diabetes and associated conditions. In current project drug likeness, ADMET analysis, molecular docking and in vitro assays were performed. The apigenin, quercetin and tanagretin exhibited compliance with Lipinski’s rule of five. The molecular docking analysis showed best fit in transcriptional regulator 3TOP and 1IK3 in all tested compounds. During antioxidant assays, all flavonoids presented excellent activities. In the α-glucosidase assay, quercetin showed highest inhibition (76% at final concentration of 52 µg/ml) followed by tangeritin (73% at final concentration of 52 µg/ml). In case of 15-Lox assay, highest inhibition was seen in case of quercetin (75%) followed by apigenin (53%). In the AGEs assay, the quercetin showed 47% inhbition of protein cross link formation preceeded by the tenegretin exhited 37% inhibition. It was therefore concluded that tested flavonoids have significant activities in both in silico and in vitro models that is mainly due to differences in structural features and polar surface area.
id USP-31_5baeb57a2aada98bd2e21f5a995a6c2f
oai_identifier_str oai:revistas.usp.br:article/207930
network_acronym_str USP-31
network_name_str Brazilian Journal of Pharmaceutical Sciences
repository_id_str
spelling Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targetsADMETIn silicoLipinski’s rule FlavonoidsPharmacologyFlavonoids are a diverse class of polyphenolic substances largely found in plants including citrus peels and are reported to posess a variety of biological activities. We investigated important flavonoids apigenin, hesperidin, narigin, quercetin and tangeritine against diabetes and associated conditions. In current project drug likeness, ADMET analysis, molecular docking and in vitro assays were performed. The apigenin, quercetin and tanagretin exhibited compliance with Lipinski’s rule of five. The molecular docking analysis showed best fit in transcriptional regulator 3TOP and 1IK3 in all tested compounds. During antioxidant assays, all flavonoids presented excellent activities. In the α-glucosidase assay, quercetin showed highest inhibition (76% at final concentration of 52 µg/ml) followed by tangeritin (73% at final concentration of 52 µg/ml). In case of 15-Lox assay, highest inhibition was seen in case of quercetin (75%) followed by apigenin (53%). In the AGEs assay, the quercetin showed 47% inhbition of protein cross link formation preceeded by the tenegretin exhited 37% inhibition. It was therefore concluded that tested flavonoids have significant activities in both in silico and in vitro models that is mainly due to differences in structural features and polar surface area.Universidade de São Paulo. Faculdade de Ciências Farmacêuticas2023-02-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://www.revistas.usp.br/bjps/article/view/20793010.1590/s2175-97902022e201056Brazilian Journal of Pharmaceutical Sciences; Vol. 58 (2022)Brazilian Journal of Pharmaceutical Sciences; v. 58 (2022)Brazilian Journal of Pharmaceutical Sciences; Vol. 58 (2022)2175-97901984-8250reponame:Brazilian Journal of Pharmaceutical Sciencesinstname:Universidade de São Paulo (USP)instacron:USPenghttps://www.revistas.usp.br/bjps/article/view/207930/197586Copyright (c) 2022 Brazilian Journal of Pharmaceutical Scienceshttps://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessAhmad, Ali MuhammadRasul, ZahidRafey, Abdul Amin, AdnanHanif, MuhammadPieters, LucIqbal, Kashif2023-08-28T19:13:47Zoai:revistas.usp.br:article/207930Revistahttps://www.revistas.usp.br/bjps/indexPUBhttps://old.scielo.br/oai/scielo-oai.phpbjps@usp.br||elizabeth.igne@gmail.com2175-97901984-8250opendoar:2023-08-28T19:13:47Brazilian Journal of Pharmaceutical Sciences - Universidade de São Paulo (USP)false
dc.title.none.fl_str_mv Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
title Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
spellingShingle Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
Ahmad, Ali Muhammad
ADMET
In silico
Lipinski’s rule
Flavonoids
Pharmacology
title_short Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
title_full Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
title_fullStr Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
title_full_unstemmed Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
title_sort Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
author Ahmad, Ali Muhammad
author_facet Ahmad, Ali Muhammad
Rasul, Zahid
Rafey, Abdul
Amin, Adnan
Hanif, Muhammad
Pieters, Luc
Iqbal, Kashif
author_role author
author2 Rasul, Zahid
Rafey, Abdul
Amin, Adnan
Hanif, Muhammad
Pieters, Luc
Iqbal, Kashif
author2_role author
author
author
author
author
author
dc.contributor.author.fl_str_mv Ahmad, Ali Muhammad
Rasul, Zahid
Rafey, Abdul
Amin, Adnan
Hanif, Muhammad
Pieters, Luc
Iqbal, Kashif
dc.subject.por.fl_str_mv ADMET
In silico
Lipinski’s rule
Flavonoids
Pharmacology
topic ADMET
In silico
Lipinski’s rule
Flavonoids
Pharmacology
description Flavonoids are a diverse class of polyphenolic substances largely found in plants including citrus peels and are reported to posess a variety of biological activities. We investigated important flavonoids apigenin, hesperidin, narigin, quercetin and tangeritine against diabetes and associated conditions. In current project drug likeness, ADMET analysis, molecular docking and in vitro assays were performed. The apigenin, quercetin and tanagretin exhibited compliance with Lipinski’s rule of five. The molecular docking analysis showed best fit in transcriptional regulator 3TOP and 1IK3 in all tested compounds. During antioxidant assays, all flavonoids presented excellent activities. In the α-glucosidase assay, quercetin showed highest inhibition (76% at final concentration of 52 µg/ml) followed by tangeritin (73% at final concentration of 52 µg/ml). In case of 15-Lox assay, highest inhibition was seen in case of quercetin (75%) followed by apigenin (53%). In the AGEs assay, the quercetin showed 47% inhbition of protein cross link formation preceeded by the tenegretin exhited 37% inhibition. It was therefore concluded that tested flavonoids have significant activities in both in silico and in vitro models that is mainly due to differences in structural features and polar surface area.
publishDate 2023
dc.date.none.fl_str_mv 2023-02-08
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://www.revistas.usp.br/bjps/article/view/207930
10.1590/s2175-97902022e201056
url https://www.revistas.usp.br/bjps/article/view/207930
identifier_str_mv 10.1590/s2175-97902022e201056
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv https://www.revistas.usp.br/bjps/article/view/207930/197586
dc.rights.driver.fl_str_mv Copyright (c) 2022 Brazilian Journal of Pharmaceutical Sciences
https://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Copyright (c) 2022 Brazilian Journal of Pharmaceutical Sciences
https://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Universidade de São Paulo. Faculdade de Ciências Farmacêuticas
publisher.none.fl_str_mv Universidade de São Paulo. Faculdade de Ciências Farmacêuticas
dc.source.none.fl_str_mv Brazilian Journal of Pharmaceutical Sciences; Vol. 58 (2022)
Brazilian Journal of Pharmaceutical Sciences; v. 58 (2022)
Brazilian Journal of Pharmaceutical Sciences; Vol. 58 (2022)
2175-9790
1984-8250
reponame:Brazilian Journal of Pharmaceutical Sciences
instname:Universidade de São Paulo (USP)
instacron:USP
instname_str Universidade de São Paulo (USP)
instacron_str USP
institution USP
reponame_str Brazilian Journal of Pharmaceutical Sciences
collection Brazilian Journal of Pharmaceutical Sciences
repository.name.fl_str_mv Brazilian Journal of Pharmaceutical Sciences - Universidade de São Paulo (USP)
repository.mail.fl_str_mv bjps@usp.br||elizabeth.igne@gmail.com
_version_ 1800222917546475520