Deciphering the potential of Cymbopogon citratus (DC.) Stapf as an anti-obesity agent: phytochemical profiling, in vivo evaluations and molecular docking studies

Aly, Omnia, Mekky, Reham Hassan, Pereira, Florbela, Diab, Yasser M., Tammam, Mohamed A. and El-Demerdash, Amr ORCID: https://orcid.org/0000-0001-6459-2955 (2024) Deciphering the potential of Cymbopogon citratus (DC.) Stapf as an anti-obesity agent: phytochemical profiling, in vivo evaluations and molecular docking studies. Food & Function. ISSN 2042-6496

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Abstract

Based on its anti-inflammatory and antioxidant properties, Cymbopogon citratus (DC) Stapf is commonly used in traditional and modern medicine to cure different diseases. The present study investigates the potential of C. citratus organic extract as an anti-obesity drug in a HCHFD (high-carbohydrate, high-fat diet) model for obese rats. Its negative hypolipidemic effect has been confirmed through biochemical and histological methods. Fifty male albino rats were randomly divided into five groups (10 rats each) Group I (Control group), Group II (HCHFD group), Group III (C. citratus group), Group IV (HCHFD + C. citratus group) and Group V (HCHFD + Orlistat group). Serum glucose levels and lipid profiles were quantified using a spectrophotometer. Insulin, apelin, and adiponectin parameters were measured using ELISA (enzyme-linked immunosorbent assay) kits, while real-time PCR following extraction and purification was used for apelin, apelin receptor genes (APJ), and adiponectin gene expression evaluation. Besides, C. citratus methanolic extract was subjected to untargeted metabolic profiling via RP-HPLC-QTOF-MS and MS/MS, disclosing the presence of 52 secondary metabolites where they mainly belonged to phenolic compounds viz., flavones and hydroxycinnamic acids, among other metabolites with predominance of derivatives of luteolin and O-coumaroyl-O-feruloylglycerol. Our findings were further strengthened by computational-based virtual screening protocols that included molecular docking (MDock) and Structure–Activity Relationships (SARs). The MDock studies revealed that the three main flavone-containing metabolites, each with a luteolin C6-glycosylation core featuring two sugar units (16, 25, and 31), outperformed the positive control (8EH, a triazole derivative) known to bind to the APJ protein. These metabolites exhibited exceptional binding affinities, with estimated free binding energy (ΔGB) values of −9 kcal mol−1 or lower, likely due to potential hydrogen bond interactions with the Arg168 residue of the APJ protein. Additionally, the pharmacokinetic, physicochemical, and toxicity profiles of the 11 major metabolites from C. citratus leaf extract were assessed, revealing a profile like that of the positive control in the three selected flavone metabolites. Based on the acquired data, it can be concluded that C. citratus shows strong potential as a hypolipidemic agent and could play a significant role in managing obesity and mitigating its associated complications.

Item Type:	Article
Additional Information:	Data availability statement: The data presented in this study are available in the present article and the ESI. Acknowledgements: Florbela Pereira gratefully acknowledges FCT – Fundação para a Ciência e a Tecnologia, I. P., for an Assistant Research Position (CEECIND/01649/2021) and the project UIDB/50006/2020 of the Associated Laboratory for Green Chemistry (LAQV) of the Network of Chemistry and Technology (REQUIMTE). Mohamed A. Tammam is humbly dedicating this work to the soul of his sister Dr Mai A. Tammam who passed away on 19 of March 2022, she was always a kind supporter in all aspects of his life. Amr El-Demerdash is thankful to his home universities, University of East Anglia (UK) and Mansoura University (Egypt) for the unlimited support, inside and outside.
Uncontrolled Keywords:	sdg 3 - good health and well-being ,/dk/atira/pure/sustainabledevelopmentgoals/good_health_and_well_being
Faculty \ School:	Faculty of Science > School of Chemistry, Pharmacy and Pharmacology
Depositing User:	LivePure Connector
Date Deposited:	27 Nov 2024 10:46
Last Modified:	10 Dec 2024 01:45
URI:	https://ueaeprints.uea.ac.uk/id/eprint/97774
DOI:	10.1039/D4FO04602A

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