Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution

Mefenamic acid, a widely used nonsteroidal anti-inflammatory and analgesic agent, is one of the active pharmaceutical ingredients that exhibit polymorphisms. This study reports a combined experimental and molecular dynamics simulation study of mefenamic acid crystallization in ethyl acetate. The sol...

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Main Authors:	Abdul, Siti Kholijah, Abu Bakar, Mohd Rushdi, Adam, Fatmawati, Jamal, Parveen, Alam, Md. Zahangir
Format:	Article
Language:	English English
Published:	Universiti Teknologi Malaysia (UTM) 2017
Subjects:	T Technology (General) T175 Industrial research. Research and development
Online Access:	http://irep.iium.edu.my/60028/ http://irep.iium.edu.my/60028/ http://irep.iium.edu.my/60028/ http://irep.iium.edu.my/60028/1/60028_Investigating%20the%20role%20of%20molecular.pdf http://irep.iium.edu.my/60028/2/60028_Investigating%20the%20role%20of%20molecular_SCOPUS.pdf

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recordtype	eprints
spelling	iium-600282019-10-09T08:17:29Z http://irep.iium.edu.my/60028/ Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution Abdul, Siti Kholijah Abu Bakar, Mohd Rushdi Adam, Fatmawati Jamal, Parveen Alam, Md. Zahangir T Technology (General) T175 Industrial research. Research and development Mefenamic acid, a widely used nonsteroidal anti-inflammatory and analgesic agent, is one of the active pharmaceutical ingredients that exhibit polymorphisms. This study reports a combined experimental and molecular dynamics simulation study of mefenamic acid crystallization in ethyl acetate. The solid-state characterization of the polymorph produced using Fourier transform infrared spectroscopy (FTIR), X-Ray powder diffractometer (XPRD), and differential scanning calorimetry (DSC) analysis show the characteristic of Form I, which were N-H stretching at 3313cm-1, two endothermic peaks, and significant XPRD peaks at 6.3°, 13.8°, 15.9°, 21.3°, and 26.3°. The molecular dynamics simulations were performed using COMPASS force field available in the Material Studio 5.5 simulation package. The simulations were run for equilibration with a time step of 1 fs for a period of 250 ps and 2000 ps simulation in NVE (constant number of atoms, volume and energy) and NPT (constant number of atoms, pressure and temperature) thermodynamic ensemble, respectively. The trajectory files from the simulation were analyzed for radial distribution function (RDF) to investigate the intermolecular interactions. The simulation results showed strong solute-solute and solute-solvent interactions, which were O1MA•••H15MA and O1EA•••H15MA. These findings revealed the presence of hydrogen bonds that contributes to the solvation and formation of hydrogen motif in polymorphic Form I of mefenamic acid during crystallization with ethyl acetate as a solvent. Universiti Teknologi Malaysia (UTM) 2017 Article PeerReviewed application/pdf en http://irep.iium.edu.my/60028/1/60028_Investigating%20the%20role%20of%20molecular.pdf application/pdf en http://irep.iium.edu.my/60028/2/60028_Investigating%20the%20role%20of%20molecular_SCOPUS.pdf Abdul, Siti Kholijah and Abu Bakar, Mohd Rushdi and Adam, Fatmawati and Jamal, Parveen and Alam, Md. Zahangir (2017) Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution. Jurnal Teknologi, 79 (5-3). pp. 21-27. E-ISSN 2180-3722 http://www.jurnalteknologi.utm.my/index.php/jurnalteknologi/article/view/11322 10.11113/jt.v79.11322
repository_type	Digital Repository
institution_category	Local University
institution	International Islamic University Malaysia
building	IIUM Repository
collection	Online Access
language	English English
topic	T Technology (General) T175 Industrial research. Research and development
spellingShingle	T Technology (General) T175 Industrial research. Research and development Abdul, Siti Kholijah Abu Bakar, Mohd Rushdi Adam, Fatmawati Jamal, Parveen Alam, Md. Zahangir Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution
description	Mefenamic acid, a widely used nonsteroidal anti-inflammatory and analgesic agent, is one of the active pharmaceutical ingredients that exhibit polymorphisms. This study reports a combined experimental and molecular dynamics simulation study of mefenamic acid crystallization in ethyl acetate. The solid-state characterization of the polymorph produced using Fourier transform infrared spectroscopy (FTIR), X-Ray powder diffractometer (XPRD), and differential scanning calorimetry (DSC) analysis show the characteristic of Form I, which were N-H stretching at 3313cm-1, two endothermic peaks, and significant XPRD peaks at 6.3°, 13.8°, 15.9°, 21.3°, and 26.3°. The molecular dynamics simulations were performed using COMPASS force field available in the Material Studio 5.5 simulation package. The simulations were run for equilibration with a time step of 1 fs for a period of 250 ps and 2000 ps simulation in NVE (constant number of atoms, volume and energy) and NPT (constant number of atoms, pressure and temperature) thermodynamic ensemble, respectively. The trajectory files from the simulation were analyzed for radial distribution function (RDF) to investigate the intermolecular interactions. The simulation results showed strong solute-solute and solute-solvent interactions, which were O1MA•••H15MA and O1EA•••H15MA. These findings revealed the presence of hydrogen bonds that contributes to the solvation and formation of hydrogen motif in polymorphic Form I of mefenamic acid during crystallization with ethyl acetate as a solvent.
format	Article
author	Abdul, Siti Kholijah Abu Bakar, Mohd Rushdi Adam, Fatmawati Jamal, Parveen Alam, Md. Zahangir
author_facet	Abdul, Siti Kholijah Abu Bakar, Mohd Rushdi Adam, Fatmawati Jamal, Parveen Alam, Md. Zahangir
author_sort	Abdul, Siti Kholijah
title	Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution
title_short	Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution
title_full	Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution
title_fullStr	Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution
title_full_unstemmed	Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution
title_sort	investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution
publisher	Universiti Teknologi Malaysia (UTM)
publishDate	2017
url	http://irep.iium.edu.my/60028/ http://irep.iium.edu.my/60028/ http://irep.iium.edu.my/60028/ http://irep.iium.edu.my/60028/1/60028_Investigating%20the%20role%20of%20molecular.pdf http://irep.iium.edu.my/60028/2/60028_Investigating%20the%20role%20of%20molecular_SCOPUS.pdf
first_indexed	2023-09-18T21:25:05Z
last_indexed	2023-09-18T21:25:05Z
_version_	1777412138186309632

Investigating the role of molecular interactions in polymorphism of mefenamic acid in ethyl acetate solution

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