Molecular Dynamics Simulation of Mahkota Dewa (Phaleria Macrocarpa) Extract in Subcritical Water Extraction Process

3rd International Conference on Global Sustainability and Chemical Engineering

工业技术;化学工业

Hashim, N.A.^1 ; Abdul Mudalip, S.K.^1 ; Harun, N.^1 ; Che Man, R.^1 ; Sulaiman, S.Z.^1 ; Arshad, Z.I.M.^1 ; Shaarani, S.M.^1

Faculty of Chemical Engineering and Natural Resources, Universiti Malaysia Pahang, Lebuh Raya Tun Razak, Pahang, Gambang

26300, Malaysia^1

关键词: Bioactive compounds;    COMPASS force field;    Ewald summation method;    Intermolecular interactions;    Molecular dynamics simulations;    Radial distribution functions;    Simulation packages;    Subcritical water extraction;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/358/1/012033/pdf
DOI  :  10.1088/1757-899X/358/1/012033

学科分类：工业工程学

来源: IOP

【 摘 要 】

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.