Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process

Mahkota Dewa (Phaleria Macrocarpa), a good source of saponin, flavanoid, polyphenol, alkaloid, and mangiferin has an extensive range of medicinal effects. The intermolecular interactions between solute and solvents such as hydrogen bonding considered as an important factor that affect the extraction...

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Main Authors:	Nurmaryam Aini, Hashim, Siti Kholijah, Abdul Mudalip, Noorlisa, Harun, Rohaida, Che Man, Siti Zubaidah, Sulaiman, Zatul Iffah, Mohd Arshad, Shalyda, Md Shaarani
Format:	Conference or Workshop Item
Language:	English
Published:	IOP Publishing 2018
Subjects:	Q Science (General) QD Chemistry
Online Access:	http://umpir.ump.edu.my/id/eprint/21780/ http://umpir.ump.edu.my/id/eprint/21780/ http://umpir.ump.edu.my/id/eprint/21780/1/HashimV2018%20IOP%20Conf.%20Series%202018.pdf

id	ump-21780
recordtype	eprints
spelling	ump-217802018-09-19T08:52:10Z http://umpir.ump.edu.my/id/eprint/21780/ Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process Nurmaryam Aini, Hashim Siti Kholijah, Abdul Mudalip Noorlisa, Harun Rohaida, Che Man Siti Zubaidah, Sulaiman Zatul Iffah, Mohd Arshad Shalyda, Md Shaarani Q Science (General) QD Chemistry Mahkota Dewa (Phaleria Macrocarpa), a good source of saponin, flavanoid, polyphenol, alkaloid, and mangiferin has an extensive range of medicinal effects. The intermolecular interactions between solute and solvents such as hydrogen bonding considered as an important factor that affect the extraction of bioactive compounds. In this work, molecular dynamics simulation was performed to elucidate the hydrogen bonding exists between Mahkota Dewa extracts and water during subcritical extraction process. A bioactive compound in the Mahkota Dewa extract, namely mangiferin was selected as a model compound. The simulation was performed at 373 K and 4.0 MPa using COMPASS force field and Ewald summation method available in Material Studio 7.0 simulation package. The radial distribution functions (RDF) between mangiferin and water signify the presence of hydrogen bonding in the extraction process. The simulation of the binary mixture of mangiferin:water shows that strong hydrogen bonding was formed. It is suggested that, the intermolecular interaction between OH2O••HMR4(OH1) has been identified to be responsible for the mangiferin extraction process. IOP Publishing 2018-05 Conference or Workshop Item PeerReviewed pdf en cc_by http://umpir.ump.edu.my/id/eprint/21780/1/HashimV2018%20IOP%20Conf.%20Series%202018.pdf Nurmaryam Aini, Hashim and Siti Kholijah, Abdul Mudalip and Noorlisa, Harun and Rohaida, Che Man and Siti Zubaidah, Sulaiman and Zatul Iffah, Mohd Arshad and Shalyda, Md Shaarani (2018) Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process. In: 3rd International Conference on Global Sustainability and Chemical Engineering, ICGSCE 2017, 15-16 February 2017 , Marriot Hotel, Putrajaya; Malaysia. pp. 1-6., 358 (1). ISSN 1757-8981 (Print); 1757-899X (Online) https://doi.org/10.1088/1757-899X/358/1/012033
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English
topic	Q Science (General) QD Chemistry
spellingShingle	Q Science (General) QD Chemistry Nurmaryam Aini, Hashim Siti Kholijah, Abdul Mudalip Noorlisa, Harun Rohaida, Che Man Siti Zubaidah, Sulaiman Zatul Iffah, Mohd Arshad Shalyda, Md Shaarani Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process
description	Mahkota Dewa (Phaleria Macrocarpa), a good source of saponin, flavanoid, polyphenol, alkaloid, and mangiferin has an extensive range of medicinal effects. The intermolecular interactions between solute and solvents such as hydrogen bonding considered as an important factor that affect the extraction of bioactive compounds. In this work, molecular dynamics simulation was performed to elucidate the hydrogen bonding exists between Mahkota Dewa extracts and water during subcritical extraction process. A bioactive compound in the Mahkota Dewa extract, namely mangiferin was selected as a model compound. The simulation was performed at 373 K and 4.0 MPa using COMPASS force field and Ewald summation method available in Material Studio 7.0 simulation package. The radial distribution functions (RDF) between mangiferin and water signify the presence of hydrogen bonding in the extraction process. The simulation of the binary mixture of mangiferin:water shows that strong hydrogen bonding was formed. It is suggested that, the intermolecular interaction between OH2O••HMR4(OH1) has been identified to be responsible for the mangiferin extraction process.
format	Conference or Workshop Item
author	Nurmaryam Aini, Hashim Siti Kholijah, Abdul Mudalip Noorlisa, Harun Rohaida, Che Man Siti Zubaidah, Sulaiman Zatul Iffah, Mohd Arshad Shalyda, Md Shaarani
author_facet	Nurmaryam Aini, Hashim Siti Kholijah, Abdul Mudalip Noorlisa, Harun Rohaida, Che Man Siti Zubaidah, Sulaiman Zatul Iffah, Mohd Arshad Shalyda, Md Shaarani
author_sort	Nurmaryam Aini, Hashim
title	Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process
title_short	Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process
title_full	Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process
title_fullStr	Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process
title_full_unstemmed	Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process
title_sort	molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process
publisher	IOP Publishing
publishDate	2018
url	http://umpir.ump.edu.my/id/eprint/21780/ http://umpir.ump.edu.my/id/eprint/21780/ http://umpir.ump.edu.my/id/eprint/21780/1/HashimV2018%20IOP%20Conf.%20Series%202018.pdf
first_indexed	2023-09-18T22:32:06Z
last_indexed	2023-09-18T22:32:06Z
_version_	1777416354636234752

Molecular dynamics simulation of mahkota dewa (phaleria macrocarpa) extract in subcritical water extraction process

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