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Characterization of α-Glucosidase Inhibitors from Clinacanthus nutans Lindau Leaves by Gas Chromatography-Mass Spectrometry-Based Metabolomics and Molecular Docking Simulation.
- Source :
-
Molecules (Basel, Switzerland) [Molecules] 2018 Sep 19; Vol. 23 (9). Date of Electronic Publication: 2018 Sep 19. - Publication Year :
- 2018
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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.<br />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).<br />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.<br />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.
- Subjects :
- Diabetes Mellitus drug therapy
Gas Chromatography-Mass Spectrometry
Hyperglycemia drug therapy
Metabolomics
Molecular Docking Simulation
Oligo-1,6-Glucosidase chemistry
Saccharomyces cerevisiae enzymology
Acanthaceae chemistry
Glycoside Hydrolase Inhibitors pharmacology
Plant Extracts pharmacology
Plant Leaves chemistry
alpha-Glucosidases metabolism
Subjects
Details
- Language :
- English
- ISSN :
- 1420-3049
- Volume :
- 23
- Issue :
- 9
- Database :
- MEDLINE
- Journal :
- Molecules (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 30235889
- Full Text :
- https://doi.org/10.3390/molecules23092402