Molecular recognition and solubility of mefenamic acid in water

Abdul Mudalip, Siti Kholijah and Abu Bakar, Mohd Rushdi and Jamal, Parveen and Adam, Fatmawati and Alam, Md Zahangir (2016) Molecular recognition and solubility of mefenamic acid in water. Asian Journal of Chemistry, 28 (4). pp. 853-858. ISSN 0970-7077 E-ISSN 0975-427X

	PDF - Published Version Restricted to Repository staff only Download (985kB) | Request a copy
	PDF (SCOPUS) - Supplemental Material Restricted to Repository staff only Download (145kB) | Request a copy

Abstract

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

Item Type:	Article (Journal)
Additional Information:	4033/53731
Uncontrolled Keywords:	Diffusivity; Hydrogen bonding; Molecular dynamics simulation; Solubility
Subjects:	T Technology > T Technology (General) T Technology > T Technology (General) > T175 Industrial research. Research and development
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	Kulliyyah of Engineering > Department of Biotechnology Engineering Kulliyyah of Pharmacy > Department of Pharmaceutical Technology
Depositing User:	Prof.Dr. Parveen Jamal
Date Deposited:	02 Jan 2017 15:09
Last Modified:	09 Oct 2019 16:19
URI:	http://irep.iium.edu.my/id/eprint/53731

Actions (login required)

View Item