Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation

Murugesu, Suganya and Ibrahim, Zalikha and Ahmed, Qamar Uddin and Nik Yusoff, Nik Mohd. Idris and Uzir, Bisha Fathamah and Perumal, Vikneswari and Abas, Faridah and Saari, Khozirah and El-Seedi, Hesham and Khatib, Alfi (2018) Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation. Molecules, 23 (9). pp. 1-21. ISSN 1420-3049

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Abstract

Background: Clinacanthus nutans (C. nutans) is an Acanthaceae herbal shrub traditionally consumed to treat various diseases including diabetes in Malaysia. This study was designed to evaluate the α-glucosidase inhibitory activity of C. nutans leaves extracts, and to identify the metabolites responsible for the bioactivity. Methods: Crude extract obtained from the dried leaves using 80% methanolic solution was further partitioned using different polarity solvents. The resultant extracts were investigated for their α-glucosidase inhibitory potential followed by metabolites profiling using the gas chromatography tandem with mass spectrometry (GC-MS). Results: Multivariate data analysis was developed by correlating the bioactivity, and GC-MS data generated a suitable partial least square (PLS) model resulting in 11 bioactive compounds, namely, palmitic acid, phytol, hexadecanoic acid (methyl ester), 1-monopalmitin, stigmast-5-ene, pentadecanoic acid, heptadecanoic acid, 1-linolenoylglycerol, glycerol monostearate, alpha-tocospiro B, and stigmasterol. In-silico study via molecular docking was carried out using the crystal structure Saccharomyces cerevisiae isomaltase (PDB code: 3A4A). Interactions between the inhibitors and the protein were predicted involving residues, namely LYS156, THR310, PRO312, LEU313, GLU411, and ASN415 with hydrogen bond, while PHE314 and ARG315 with hydrophobic bonding. Conclusion: The study provides informative data on the potential α-glucosidase inhibitors identified in C. nutans leaves, indicating the plant’s therapeutic effect to manage hyperglycemia.

Item Type:	Article (Journal)
Additional Information:	7854/66730
Uncontrolled Keywords:	α-glucosidase inhibitors; Clinacanthus nutans; diabetes; GC-MS; partial least square
Subjects:	Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Pharmacy Kulliyyah of Pharmacy > Department of Pharmaceutical Chemistry
Depositing User:	Dr. Alfi Khatib
Date Deposited:	18 Oct 2018 14:55
Last Modified:	18 Oct 2018 14:55
URI:	http://irep.iium.edu.my/id/eprint/66730

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