Molecular recognition and solubility of mefenamic acid in water
Molecular dynamics (MD) simulations were performed using COMPASS force field and Ewald summation method that are available in the Material Studio simulation package. The aim of this work is to investigate the solubility and intermolecular interactions (i.e., hydrogen bonding) of water with mefenam...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English English |
| Published: |
Asian Publication Corporation
2016
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| Subjects: | |
| Online Access: | http://irep.iium.edu.my/53731/1/ViewFreeArticle.pdf http://irep.iium.edu.my/53731/7/55731_Molecular%20Recognition%20and%20Solubility_SCOPUS.pdf http://irep.iium.edu.my/53731/ http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=28_4_26 |
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| Institution: | Universiti Islam Antarabangsa Malaysia |
| Language: | English English |
| Summary: | Molecular dynamics (MD) simulations were performed using COMPASS force field and Ewald summation method that are available in
the Material Studio simulation package. The aim of this work is to investigate the solubility and intermolecular interactions (i.e., hydrogen
bonding) of water with mefenamic acid. The solubility of mefenamic acid in water is lower than the ideal solubility. The results of the
simulation show that the density, diffusion coefficient and radial distribution functions (RDFs) calculated for water are comparable with
the literature. Analysis of radial distribution functions in the binary system of mefenamic acid/water shows low hydrogen bond formation
between mefenamic acid and water molecules as well as diffusivity. In addition, the strength of the interaction is much lower than that of
hydrogen bonds formed between molecules of water. These findings suggest low diffusivity and poor solubility characteristic of mefenamic
acid in water |
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