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

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)

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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.

Item Type: Conference or Workshop Item (Keynote)
Additional Information: Indexed by Scopus
Uncontrolled Keywords: Binary mixtures; Distribution functions; Flavonoids; Hydrogen; Metabolites; Molecular dynamics
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Faculty/Division: Faculty of Chemical & Natural Resources Engineering
Depositing User: Dr. Siti Kholijah Abdul Mudolip
Date Deposited: 19 Sep 2018 08:52
Last Modified: 19 Sep 2018 08:52
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