Computational analysis and in vitro investigation on Citrus flavonoids for inflammatory, diabetic and AGEs targets
Autor(a) principal: | |
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Data de Publicação: | 2023 |
Outros Autores: | , , , , , |
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. |
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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 |