Staff View: In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract

In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract

The fruit of Phaleria macrocarpa have been traditionally used as an antidiabetic remedy in Malaysia and neighbouring countries. Despite its potential for diabetes treatment, no scientific study has ever been conducted to predict the inhibitor interaction of the protein α-glucosidase identified in an...

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Main Authors:	Md. Abdur Rashid Mia, Qamar Uddin Ahmed, Sahena Ferdosh, Abul Bashar Mohammed Helaluddin, Md. Shihabul Awal, Murni Nazira Sarian, Md. Zaidul Islam Sarker, Zainul Amiruddin Zakaria
Format:	Article
Language:	English
Published:	MDPI 2022
Subjects:	RC633-647.5 Diseases of the blood and blood-forming organs RS160-167 Pharmacognosy. Pharmaceutical substances (Plant, animal, and inorganic)
Online Access:	https://eprints.ums.edu.my/id/eprint/42547/1/FULL%20TEXT.pdf https://eprints.ums.edu.my/id/eprint/42547/ https://doi.org/10.3390/metabo12121267
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spelling	my.ums.eprints.425472025-01-07T03:44:02Z https://eprints.ums.edu.my/id/eprint/42547/ In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract Md. Abdur Rashid Mia Qamar Uddin Ahmed Sahena Ferdosh Abul Bashar Mohammed Helaluddin Md. Shihabul Awal Murni Nazira Sarian Md. Zaidul Islam Sarker Zainul Amiruddin Zakaria RC633-647.5 Diseases of the blood and blood-forming organs RS160-167 Pharmacognosy. Pharmaceutical substances (Plant, animal, and inorganic) The fruit of Phaleria macrocarpa have been traditionally used as an antidiabetic remedy in Malaysia and neighbouring countries. Despite its potential for diabetes treatment, no scientific study has ever been conducted to predict the inhibitor interaction of the protein α-glucosidase identified in an extract prepared with a non-conventional extraction technique. Hence, the major aim of this research was to evaluate the in vitro antioxidant, the α-glucosidase inhibitors, and the molecular dynamic simulations of the α-glucosidase inhibitors identified by Quadrupole Time-of-Flight Liquid Chromatography Mass Spectrometry (Q-ToF-LCMS) analysis. Initially, dry fruit were processed using non-conventional and conventional extraction methods to obtain subcritical carbon dioxide extracts (SCE-1 and SCE-2) and heating under reflux extract (HRE), respectively. Subsequently, all extracts were evaluated for their in vitro antioxidative and α-glucosidase inhibitory potentials. Subsequently, the most bioactive extract (SCE-2) was subjected to Q-ToF-LCMS analysis to confirm the presence of α-glucosidase inhibitors, which were then analysed through molecular dynamic simulations and network pharmacology approaches to confirm their possible mechanism of action. The highest inhibitory effects of the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical and α-glucosidase on SCE-2 was found as 75.36 ± 0.82% and 81.79 ± 0.82%, respectively, compared to the SCE-1 and HRE samples. The Q-ToF-LCMS analysis tentatively identified 14 potent α-glucosidase inhibitors. Finally, five identified compounds, viz., lupenone, swertianolin, m-coumaric acid, pantothenic acid, and 8-C-glucopyranosyleriodictylol displayed significant stability, compactness, stronger protein-ligand interaction up to 100 ns further confirming their potential as α-glucosidase inhibitors. Consequently, it was concluded that the SCE-2 possesses a strong α-glucosidase inhibitory effect due to the presence of these compounds. The findings of this study might prove useful to develop these compounds as alternative safe α-glucosidase inhibitors to manage diabetes more effectively. MDPI 2022 Article NonPeerReviewed text en https://eprints.ums.edu.my/id/eprint/42547/1/FULL%20TEXT.pdf Md. Abdur Rashid Mia and Qamar Uddin Ahmed and Sahena Ferdosh and Abul Bashar Mohammed Helaluddin and Md. Shihabul Awal and Murni Nazira Sarian and Md. Zaidul Islam Sarker and Zainul Amiruddin Zakaria (2022) In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract. Metabolites, 12. pp. 1-31. https://doi.org/10.3390/metabo12121267
institution	Universiti Malaysia Sabah
building	UMS Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Sabah
content_source	UMS Institutional Repository
url_provider	http://eprints.ums.edu.my/
language	English
topic	RC633-647.5 Diseases of the blood and blood-forming organs RS160-167 Pharmacognosy. Pharmaceutical substances (Plant, animal, and inorganic)
spellingShingle	RC633-647.5 Diseases of the blood and blood-forming organs RS160-167 Pharmacognosy. Pharmaceutical substances (Plant, animal, and inorganic) Md. Abdur Rashid Mia Qamar Uddin Ahmed Sahena Ferdosh Abul Bashar Mohammed Helaluddin Md. Shihabul Awal Murni Nazira Sarian Md. Zaidul Islam Sarker Zainul Amiruddin Zakaria In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract
description	The fruit of Phaleria macrocarpa have been traditionally used as an antidiabetic remedy in Malaysia and neighbouring countries. Despite its potential for diabetes treatment, no scientific study has ever been conducted to predict the inhibitor interaction of the protein α-glucosidase identified in an extract prepared with a non-conventional extraction technique. Hence, the major aim of this research was to evaluate the in vitro antioxidant, the α-glucosidase inhibitors, and the molecular dynamic simulations of the α-glucosidase inhibitors identified by Quadrupole Time-of-Flight Liquid Chromatography Mass Spectrometry (Q-ToF-LCMS) analysis. Initially, dry fruit were processed using non-conventional and conventional extraction methods to obtain subcritical carbon dioxide extracts (SCE-1 and SCE-2) and heating under reflux extract (HRE), respectively. Subsequently, all extracts were evaluated for their in vitro antioxidative and α-glucosidase inhibitory potentials. Subsequently, the most bioactive extract (SCE-2) was subjected to Q-ToF-LCMS analysis to confirm the presence of α-glucosidase inhibitors, which were then analysed through molecular dynamic simulations and network pharmacology approaches to confirm their possible mechanism of action. The highest inhibitory effects of the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical and α-glucosidase on SCE-2 was found as 75.36 ± 0.82% and 81.79 ± 0.82%, respectively, compared to the SCE-1 and HRE samples. The Q-ToF-LCMS analysis tentatively identified 14 potent α-glucosidase inhibitors. Finally, five identified compounds, viz., lupenone, swertianolin, m-coumaric acid, pantothenic acid, and 8-C-glucopyranosyleriodictylol displayed significant stability, compactness, stronger protein-ligand interaction up to 100 ns further confirming their potential as α-glucosidase inhibitors. Consequently, it was concluded that the SCE-2 possesses a strong α-glucosidase inhibitory effect due to the presence of these compounds. The findings of this study might prove useful to develop these compounds as alternative safe α-glucosidase inhibitors to manage diabetes more effectively.
format	Article
author	Md. Abdur Rashid Mia Qamar Uddin Ahmed Sahena Ferdosh Abul Bashar Mohammed Helaluddin Md. Shihabul Awal Murni Nazira Sarian Md. Zaidul Islam Sarker Zainul Amiruddin Zakaria
author_facet	Md. Abdur Rashid Mia Qamar Uddin Ahmed Sahena Ferdosh Abul Bashar Mohammed Helaluddin Md. Shihabul Awal Murni Nazira Sarian Md. Zaidul Islam Sarker Zainul Amiruddin Zakaria
author_sort	Md. Abdur Rashid Mia
title	In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract
title_short	In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract
title_full	In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract
title_fullStr	In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract
title_full_unstemmed	In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract
title_sort	in vitro, in silico and network pharmacology mechanistic approach to investigate the α-glucosidase inhibitors identified by q-tof-lcms from phaleria macrocarpa fruit subcritical co₂ extract
publisher	MDPI
publishDate	2022
url	https://eprints.ums.edu.my/id/eprint/42547/1/FULL%20TEXT.pdf https://eprints.ums.edu.my/id/eprint/42547/ https://doi.org/10.3390/metabo12121267
_version_	1821003230086168576
score	13.235362

In Vitro, In Silico and Network Pharmacology Mechanistic Approach to Investigate the α-Glucosidase Inhibitors Identified by Q-ToF-LCMS from Phaleria macrocarpa Fruit Subcritical CO₂ Extract

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