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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/66730/7/66730%20Characterization%20of%20%CE%B1-Glucosidase.pdf
http://irep.iium.edu.my/66730/8/66730%20Characterization%20of%20%CE%B1-Glucosidase%20SCOPUS.pdf
http://irep.iium.edu.my/66730/
https://www.mdpi.com/1420-3049/23/9/2402
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spelling my.iium.irep.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
institution Universiti Islam Antarabangsa Malaysia
building IIUM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider International Islamic University Malaysia
content_source IIUM Repository (IREP)
url_provider http://irep.iium.edu.my/
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/66730/7/66730%20Characterization%20of%20%CE%B1-Glucosidase.pdf
http://irep.iium.edu.my/66730/8/66730%20Characterization%20of%20%CE%B1-Glucosidase%20SCOPUS.pdf
http://irep.iium.edu.my/66730/
https://www.mdpi.com/1420-3049/23/9/2402
_version_ 1643618070367830016
score 13.211869

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