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

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 responsi...

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Main Authors:	Murugesu, Suganya, Ibrahim, Zalikha, Ahmed, Qamar Uddin, Nik Yusoff, Nik Mohd. Idris, Uzir, Bisha Fathamah, Perumal, Vikneswari, Abas, Faridah, Saari, Khozirah, El-Seedi, Hesham, Khatib, Alfi
Format:	Article
Language:	English English
Published:	MDPI 2018
Subjects:	QD Chemistry
Online Access:	http://irep.iium.edu.my/66730/ http://irep.iium.edu.my/66730/ http://irep.iium.edu.my/66730/ http://irep.iium.edu.my/66730/7/66730%20Characterization%20of%20%CE%B1-Glucosidase.pdf http://irep.iium.edu.my/66730/8/66730%20Characterization%20of%20%CE%B1-Glucosidase%20SCOPUS.pdf

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recordtype	eprints
spelling	iium-667302018-10-18T06:55:45Z http://irep.iium.edu.my/66730/ Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation Murugesu, Suganya Ibrahim, Zalikha Ahmed, Qamar Uddin Nik Yusoff, Nik Mohd. Idris Uzir, Bisha Fathamah Perumal, Vikneswari Abas, Faridah Saari, Khozirah El-Seedi, Hesham Khatib, Alfi QD Chemistry 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. MDPI 2018-09-19 Article PeerReviewed application/pdf en http://irep.iium.edu.my/66730/7/66730%20Characterization%20of%20%CE%B1-Glucosidase.pdf application/pdf en http://irep.iium.edu.my/66730/8/66730%20Characterization%20of%20%CE%B1-Glucosidase%20SCOPUS.pdf 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 https://www.mdpi.com/1420-3049/23/9/2402 10.3390/molecules23092402
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English
topic	QD Chemistry
spellingShingle	QD Chemistry Murugesu, Suganya Ibrahim, Zalikha Ahmed, Qamar Uddin Nik Yusoff, Nik Mohd. Idris Uzir, Bisha Fathamah Perumal, Vikneswari Abas, Faridah Saari, Khozirah El-Seedi, Hesham Khatib, Alfi Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation
description	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.
format	Article
author	Murugesu, Suganya Ibrahim, Zalikha Ahmed, Qamar Uddin Nik Yusoff, Nik Mohd. Idris Uzir, Bisha Fathamah Perumal, Vikneswari Abas, Faridah Saari, Khozirah El-Seedi, Hesham Khatib, Alfi
author_facet	Murugesu, Suganya Ibrahim, Zalikha Ahmed, Qamar Uddin Nik Yusoff, Nik Mohd. Idris Uzir, Bisha Fathamah Perumal, Vikneswari Abas, Faridah Saari, Khozirah El-Seedi, Hesham Khatib, Alfi
author_sort	Murugesu, Suganya
title	Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation
title_short	Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation
title_full	Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation
title_fullStr	Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation
title_full_unstemmed	Characterization of α-glucosidase inhibitors from clinacanthus nutans lindau Llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation
title_sort	characterization of α-glucosidase inhibitors from clinacanthus nutans lindau llaves by gas chromatography-mass spectrometry-based metabolomics and molecular docking simulation
publisher	MDPI
publishDate	2018
url	http://irep.iium.edu.my/66730/ http://irep.iium.edu.my/66730/ http://irep.iium.edu.my/66730/ http://irep.iium.edu.my/66730/7/66730%20Characterization%20of%20%CE%B1-Glucosidase.pdf http://irep.iium.edu.my/66730/8/66730%20Characterization%20of%20%CE%B1-Glucosidase%20SCOPUS.pdf
first_indexed	2023-09-18T21:34:46Z
last_indexed	2023-09-18T21:34:46Z
_version_	1777412747470831616

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

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