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Title: | Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation |
Authors: | Suganya Murugesu Zalikha Ibrahim Qamar-Uddin Ahmed Nik-Idris Nik Yusoff Bisha-Fathamah Uzir Vikneswari Perumal Faridah Abas Khozirah Saari Hesham El-Seedi Alfi Khatib |
Keywords: | α-glucosidase inhibitors; Clinacanthus nutans diabetes GC-MS partial least square |
Issue Date: | Sep-2018 |
Publisher: | MDPI |
Citation: | Murugesu, S., Ibrahim, Z., Ahmed, Q. U., Yusoff, N. I. N., Uzir, B. F., Perumal, V., … Khatib, A. (2018). Characterization of ?-glucosidase inhibitors from clinacanthus nutans lindau leaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation. Molecules, 23(9). https://doi.org/10.3390/molecules23092402 |
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 |
URI: | https://www.mdpi.com/1420-3049/23/9/2402 http://ir.unikl.edu.my/jspui/handle/123456789/22060 |
ISSN: | 1420-3049 |
Appears in Collections: | Journal Articles |
Files in This Item:
File | Description | Size | Format | |
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Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves.pdf | 2.88 MB | Adobe PDF | View/Open |
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