LC/MS/MS and GC/MS/MS metabolic profiling of Leontodon hispidulus, in vitro and in silico anticancer activity evaluation targeting hexokinase 2 enzyme.
| Title: | LC/MS/MS and GC/MS/MS metabolic profiling of Leontodon hispidulus, in vitro and in silico anticancer activity evaluation targeting hexokinase 2 enzyme. |
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| Authors: | Abd-El-Aziz, Noha Mokhtar1 (AUTHOR) nohaelfeqy@gmail.com, Hifnawy, Mohamed Saeed2 (AUTHOR), Lotfy, Rehab Ahmed1 (AUTHOR), Younis, Inas Youssef2 (AUTHOR) |
| Source: | Scientific Reports. 3/22/2024, Vol. 14 Issue 1, p1-26. 26p. |
| Subject Terms: | *GAS chromatography/Mass spectrometry (GC-MS), *FLAVONOLS, *ROSMARINIC acid, *ANTINEOPLASTIC agents, *ETHYL acetate, *CHLOROGENIC acid, *GLUCOKINASE, *LIQUID chromatography-mass spectrometry |
| Geographic Terms: | EGYPT |
| Abstract: | Leontodon hispidulus Boiss is a wild annual plant growing in Egypt. The present study aims for the first time, to evaluate the phytochemical profile of the main secondary metabolites of the optimized ethanolic extract of the plant using Quadrupole Time-of-Flight Liquid chromatography-mass spectrometry and Gas chromatography-mass spectrometry. It also aims to assess the anticancer activity of its different fractions against the prostate carcinoma cell line. Moreover, an in-silico docking study was performed using the Hexokinase-two enzyme. LC-qToF-MS analysis revealed the tentative identification of 36 phenolic compounds including the glycosides of (luteolin, quercetin, kaempferol, apigenin, isorhamnetin, and daidzein), coumarines (esculin, esculetin, and daphnetin), and phenolic acids (chlorogenic, caffeic, quinic, P-coumaric, and rosmarinic). GC–MS/MS analysis revealed the presence of 18 compounds where palmitic acid, myristic acid, alpha-amyrin, and beta-amyrin were the major ones. The cytotoxic activity results revealed that methylene chloride and ethyl acetate fractions showed the highest cytotoxic activity against the PC3 cell line, with IC50 values of 19, and 19.6 μg/ml, respectively. Interestingly, the docking study demonstrated that apigenin-7-O-glucoside, luteolin-7-O-glucoside, kaempferol-3-O-glucuronide, quercetin-4′-O-glucoside, esculin, rosmarinic acid, chlorogenic acid, and α-amyrin exhibited high affinity to the selected target, HEK-2 enzyme. [ABSTRACT FROM AUTHOR] |
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| Items | – Name: Title Label: Title Group: Ti Data: LC/MS/MS and GC/MS/MS metabolic profiling of Leontodon hispidulus, in vitro and in silico anticancer activity evaluation targeting hexokinase 2 enzyme. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Abd-El-Aziz%2C+Noha+Mokhtar%22">Abd-El-Aziz, Noha Mokhtar</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> nohaelfeqy@gmail.com</i><br /><searchLink fieldCode="AR" term="%22Hifnawy%2C+Mohamed+Saeed%22">Hifnawy, Mohamed Saeed</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lotfy%2C+Rehab+Ahmed%22">Lotfy, Rehab Ahmed</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Younis%2C+Inas+Youssef%22">Younis, Inas Youssef</searchLink><relatesTo>2</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Scientific+Reports%22">Scientific Reports</searchLink>. 3/22/2024, Vol. 14 Issue 1, p1-26. 26p. – Name: Subject Label: Subject Terms Group: Su Data: *<searchLink fieldCode="DE" term="%22GAS+chromatography%2FMass+spectrometry+%28GC-MS%29%22">GAS chromatography/Mass spectrometry (GC-MS)</searchLink><br />*<searchLink fieldCode="DE" term="%22FLAVONOLS%22">FLAVONOLS</searchLink><br />*<searchLink fieldCode="DE" term="%22ROSMARINIC+acid%22">ROSMARINIC acid</searchLink><br />*<searchLink fieldCode="DE" term="%22ANTINEOPLASTIC+agents%22">ANTINEOPLASTIC agents</searchLink><br />*<searchLink fieldCode="DE" term="%22ETHYL+acetate%22">ETHYL acetate</searchLink><br />*<searchLink fieldCode="DE" term="%22CHLOROGENIC+acid%22">CHLOROGENIC acid</searchLink><br />*<searchLink fieldCode="DE" term="%22GLUCOKINASE%22">GLUCOKINASE</searchLink><br />*<searchLink fieldCode="DE" term="%22LIQUID+chromatography-mass+spectrometry%22">LIQUID chromatography-mass spectrometry</searchLink> – Name: SubjectGeographic Label: Geographic Terms Group: Su Data: <searchLink fieldCode="DE" term="%22EGYPT%22">EGYPT</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Leontodon hispidulus Boiss is a wild annual plant growing in Egypt. The present study aims for the first time, to evaluate the phytochemical profile of the main secondary metabolites of the optimized ethanolic extract of the plant using Quadrupole Time-of-Flight Liquid chromatography-mass spectrometry and Gas chromatography-mass spectrometry. It also aims to assess the anticancer activity of its different fractions against the prostate carcinoma cell line. Moreover, an in-silico docking study was performed using the Hexokinase-two enzyme. LC-qToF-MS analysis revealed the tentative identification of 36 phenolic compounds including the glycosides of (luteolin, quercetin, kaempferol, apigenin, isorhamnetin, and daidzein), coumarines (esculin, esculetin, and daphnetin), and phenolic acids (chlorogenic, caffeic, quinic, P-coumaric, and rosmarinic). GC–MS/MS analysis revealed the presence of 18 compounds where palmitic acid, myristic acid, alpha-amyrin, and beta-amyrin were the major ones. The cytotoxic activity results revealed that methylene chloride and ethyl acetate fractions showed the highest cytotoxic activity against the PC3 cell line, with IC50 values of 19, and 19.6 μg/ml, respectively. Interestingly, the docking study demonstrated that apigenin-7-O-glucoside, luteolin-7-O-glucoside, kaempferol-3-O-glucuronide, quercetin-4′-O-glucoside, esculin, rosmarinic acid, chlorogenic acid, and α-amyrin exhibited high affinity to the selected target, HEK-2 enzyme. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Scientific Reports is the property of Springer Nature and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1038/s41598-024-57288-4 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 26 StartPage: 1 Subjects: – SubjectFull: EGYPT Type: general – SubjectFull: GAS chromatography/Mass spectrometry (GC-MS) Type: general – SubjectFull: FLAVONOLS Type: general – SubjectFull: ROSMARINIC acid Type: general – SubjectFull: ANTINEOPLASTIC agents Type: general – SubjectFull: ETHYL acetate Type: general – SubjectFull: CHLOROGENIC acid Type: general – SubjectFull: GLUCOKINASE Type: general – SubjectFull: LIQUID chromatography-mass spectrometry Type: general Titles: – TitleFull: LC/MS/MS and GC/MS/MS metabolic profiling of Leontodon hispidulus, in vitro and in silico anticancer activity evaluation targeting hexokinase 2 enzyme. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Abd-El-Aziz, Noha Mokhtar – PersonEntity: Name: NameFull: Hifnawy, Mohamed Saeed – PersonEntity: Name: NameFull: Lotfy, Rehab Ahmed – PersonEntity: Name: NameFull: Younis, Inas Youssef IsPartOfRelationships: – BibEntity: Dates: – D: 22 M: 03 Text: 3/22/2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 20452322 Numbering: – Type: volume Value: 14 – Type: issue Value: 1 Titles: – TitleFull: Scientific Reports Type: main |
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