An integrated metabolomics study on antidiabetic activity of christia vespertilionis leaves extract using chemometric and molecular docking analysis

Selvarajoo, Puvana Devi and Khatib, Alfi and Razali, Mohd R. and Mediani, Ahmed and Murugesu, Suganya and Perumal, Vikneswari (2024) An integrated metabolomics study on antidiabetic activity of christia vespertilionis leaves extract using chemometric and molecular docking analysis. Applied Biochemistry and Biotechnology, 196 (12). pp. 8980-8997. ISSN 02732289

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Abstract

In disease treatment, the utilisation of medicinal plants has witnessed a discernible rise, driven by concerns over the adverse effects associated with synthetic drugs available in the market. Analyses of the plant Christia vespertilionis (L.f.) Bakh. F., indigenous to Malaysia, has suggested its antidiabetic property linked to α-glucosidase inhibition, but metabolites responsible for antidiabetic are unexplored. The metabolomics approaches and molecular docking simulations were integrated to identify the putative α-glucosidase inhibitors and their enzyme interaction. In this study, the crude leaves extracted from this plant were extracted using solvents of varying polarity, followed by gas and liquid chromatography coupled with mass spectrometry metabolomics. The highest inhibition activity in a mixture of n-hexane and ethyl acetate (1:1, v/v)) was observed. Six putative metabolites corresponding to antidiabetic activity were identied: palmitic acid (2), linolenic acid (4), 7-tetradecenal (5), aloeemodin-8-monoglucoside (14), bruceine I (15), and sanjidin B (16). The mechanism of action of all the identied compounds is competitive, mainly involving hydrophobic and hydrogen bonding interactions with the protein residues. Compounds 14, 15, and 16 exhibited strong binding capabilities with both enzyme crystal structures compared to the positive control, quercetin. The metabolites extracted from C. vespertilionisleaves have demonstrated promising antidiabetic effects. These antidiabetic compounds can potentially commercialise new drug candidates in managing diabetes conditions.

Item Type:	Article (Journal)
Additional Information:	Alfi Khatib is the first IIUM author
Uncontrolled Keywords:	Metabolomics; Christia vespertilionis; α-glucosidase; Enzyme
Subjects:	R Medicine > RS Pharmacy and materia medica
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry Kulliyyah of Pharmacy
Depositing User:	Dr. Alfi Khatib
Date Deposited:	14 Jan 2025 08:27
Last Modified:	14 Jan 2025 08:27
URI:	http://irep.iium.edu.my/id/eprint/118443

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