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Open AccessArticle

Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation

1
Department of Pharmaceutical Chemistry, Kulliyyah of Pharmacy, International Islamic University Malaysia, Kuantan 25200, Pahang Darul Makmur, Malaysia
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Faculty Pharmacy & Health Sciences, Universiti Kuala Lumpur Royal College of Medicine Perak, Ipoh 30450, Perak Darul Ridzuan, Malaysia
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Laboratory of Natural Products, Institute of Bioscience, Universiti Putra Malaysia, Serdang 43300, Selangor Darul Ehsan, Malaysia
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Division of Pharmacognosy, Department of Medicinal Chemistry, Biomedical Centre, Uppsala University, Box 574, SE-751 23 Uppsala, Sweden
5
H.E.J. Research Institute of Chemistry, International Centre for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan
*
Author to whom correspondence should be addressed.
Molecules 2018, 23(9), 2402; https://doi.org/10.3390/molecules23092402
Received: 24 August 2018 / Revised: 15 September 2018 / Accepted: 18 September 2018 / Published: 19 September 2018
(This article belongs to the Special Issue Natural Product Isolation, Identification and Biological Activity)
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. View Full-Text
Keywords: α-glucosidase inhibitors; Clinacanthus nutans; diabetes; GC-MS; partial least square α-glucosidase inhibitors; Clinacanthus nutans; diabetes; GC-MS; partial least square
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Murugesu, S.; Ibrahim, Z.; Ahmed, Q.-U.; Nik Yusoff, N.-I.; Uzir, B.-F.; Perumal, V.; Abas, F.; Saari, K.; El-Seedi, H.; Khatib, A. Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation. Molecules 2018, 23, 2402.

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