Nipun, Tanzina Sharmin and Khatib, Alfi and Ibrahim, Zalikha and Ahmed, Qamar Uddin and Redzwan, Irna Elina and Saiman, Mohd Zuwairi and Supandi, Farahaniza and Primaharinastiti, Riesta and El-Seedi, Hesham R. (2020) Characterization of α-glucosidase inhibitors from psychotria malayana jack leaves extract using LC-MS-based multivariate data analysis and in-silico molecular docking. Molecules, 25 (24). ISSN 1420-3049
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Abstract
Psychotria malayana Jack has traditionally been used to treat diabetes. Despite its potential, the scientific proof in relation to this plant is still lacking. Thus, the present study aimed to investigate the α-glucosidase inhibitors in P. malayana leaf extracts using a metabolomics approach and to elucidate the ligand–protein interactions through in silico techniques. The plant leaves were extracted with methanol and water at five various ratios (100, 75, 50, 25 and 0% v/v; water–methanol). Each extract was tested for α-glucosidase inhibition, followed by analysis using liquid chromatography tandem to mass spectrometry. The data were further subjected to multivariate data analysis by means of an orthogonal partial least square in order to correlate the chemical profile and the bioactivity. The loading plots revealed that the m/z signals correspond to the activity of α-glucosidase inhibitors, which led to the identification of three putative bioactive compounds,namely 5-hydroxymethyl-10-(1, 2, 3, 9-tetrahydro-pyrrolo (2, 1-b) quinazolin-1-yl)-heptan-10-one (1),α-terpinyl-β-glucoside (2), and machaeridiol-A (3). Molecular docking of the identified inhibitors was performed using Auto Dock Vina software against the crystal structure of Saccharomyces cerevisiae isomaltase (Protein Data Bank code: 3A4A). Four hydrogen bonds were detected in the docked complex, involving several residues, namely ASP352, ARG213, ARG442, GLU277, GLN279, HIE280, and GLU411. Compound 1, 2, and 3 showed binding affinity values of −8.3, −7.6, and −10.0 kcal/mol, respectively, which indicate the good binding ability of the compounds towards the enzyme when compared to that of quercetin, a known α-glucosidase inhibitor. The three identified compounds that showed potential binding affinity towards the enzymatic protein in molecular docking interactions could be the bioactive compounds associated with the traditional use of this plant.
| Item Type: | Article (Journal) |
|---|---|
| Additional Information: | Alfi Khatib is the correspondence author not yet indexed in scopus-sak-16.12.2020 |
| Uncontrolled Keywords: | Psychotria malayana Jack; type 2 diabetes; α-glucosidase inhibitors; LC-MS; metabolomics; molecular docking |
| Subjects: | Q Science > Q Science (General) |
| 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: | 16 Dec 2020 12:20 |
| Last Modified: | 04 Jan 2021 16:36 |
| URI: | http://irep.iium.edu.my/id/eprint/86478 |
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