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 crystallisation in ethyl acetate. The so...

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Main Authors:	Siti Kholijah, Abdul Mudalip, M. R., Abu Bakar, Fatmawati, Adam, Parveen, Jamal, Z., Alam
Format:	Conference or Workshop Item
Language:	English English
Published:	2015
Subjects:	TP Chemical technology
Online Access:	http://umpir.ump.edu.my/id/eprint/10588/ http://umpir.ump.edu.my/id/eprint/10588/1/Investigating%20The%20Role%20Of%20Molecular%20Interactions%20In%20Polymorphism%20Of%20Mefenamic%20Acid%20In%20Ethyl%20Acetate%20Solution.pdf http://umpir.ump.edu.my/id/eprint/10588/7/fkksa-s.k.%20abdul%20mudalip-investigating%20the%20role%20of%20molecular.pdf

id	ump-10588
recordtype	eprints
spelling	ump-105882018-02-05T03:02:32Z http://umpir.ump.edu.my/id/eprint/10588/ Investigating the Role of Molecular Interactions in Polymorphism of Mefenamic Acid in Ethyl Acetate Solution Siti Kholijah, Abdul Mudalip M. R., Abu Bakar Fatmawati, Adam Parveen, Jamal Z., Alam TP Chemical technology 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 crystallisation in ethyl acetate. The solid-state characterization of the polymorph produced using Fourier transform infrared spectroscopy (FTIR), XRay powder diffractometer (XPRD), and differential scanning calorimetry (DSC) analysis show the characteristic of Form I. The molecular dynamics simulation was performed using COMPASS force field available in the Material Studio 5.5 simulation package. The simulation was run 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 for equilibration. The trajectory files from the simulation were analysed for radial distribution function (RDF) to investigate the intermolecular interactions or specifically hydrogen bonding formation between the molecules. The result of the simulation showed strong solute-solute and solute-solvent interactions, which is 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 crystallisation process with ethyl acetate as a solvent. 2015 Conference or Workshop Item PeerReviewed application/pdf en http://umpir.ump.edu.my/id/eprint/10588/1/Investigating%20The%20Role%20Of%20Molecular%20Interactions%20In%20Polymorphism%20Of%20Mefenamic%20Acid%20In%20Ethyl%20Acetate%20Solution.pdf application/pdf en http://umpir.ump.edu.my/id/eprint/10588/7/fkksa-s.k.%20abdul%20mudalip-investigating%20the%20role%20of%20molecular.pdf Siti Kholijah, Abdul Mudalip and M. R., Abu Bakar and Fatmawati, Adam and Parveen, Jamal and Z., Alam (2015) Investigating the Role of Molecular Interactions in Polymorphism of Mefenamic Acid in Ethyl Acetate Solution. In: 228th Symposium Of Malaysian Chemical Engineers (SOMCHE 2015), 21-22 October 2015 , Putrajaya. pp. 1-10.. (Unpublished)
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Malaysia Pahang
building	UMP Institutional Repository
collection	Online Access
language	English English
topic	TP Chemical technology
spellingShingle	TP Chemical technology Siti Kholijah, Abdul Mudalip M. R., Abu Bakar Fatmawati, Adam Parveen, Jamal Z., Alam 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 crystallisation in ethyl acetate. The solid-state characterization of the polymorph produced using Fourier transform infrared spectroscopy (FTIR), XRay powder diffractometer (XPRD), and differential scanning calorimetry (DSC) analysis show the characteristic of Form I. The molecular dynamics simulation was performed using COMPASS force field available in the Material Studio 5.5 simulation package. The simulation was run 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 for equilibration. The trajectory files from the simulation were analysed for radial distribution function (RDF) to investigate the intermolecular interactions or specifically hydrogen bonding formation between the molecules. The result of the simulation showed strong solute-solute and solute-solvent interactions, which is 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 crystallisation process with ethyl acetate as a solvent.
format	Conference or Workshop Item
author	Siti Kholijah, Abdul Mudalip M. R., Abu Bakar Fatmawati, Adam Parveen, Jamal Z., Alam
author_facet	Siti Kholijah, Abdul Mudalip M. R., Abu Bakar Fatmawati, Adam Parveen, Jamal Z., Alam
author_sort	Siti Kholijah, Abdul Mudalip
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
publishDate	2015
url	http://umpir.ump.edu.my/id/eprint/10588/ http://umpir.ump.edu.my/id/eprint/10588/1/Investigating%20The%20Role%20Of%20Molecular%20Interactions%20In%20Polymorphism%20Of%20Mefenamic%20Acid%20In%20Ethyl%20Acetate%20Solution.pdf http://umpir.ump.edu.my/id/eprint/10588/7/fkksa-s.k.%20abdul%20mudalip-investigating%20the%20role%20of%20molecular.pdf
first_indexed	2023-09-18T22:10:21Z
last_indexed	2023-09-18T22:10:21Z
_version_	1777414985997090816

Investigating the Role of Molecular Interactions in Polymorphism of Mefenamic Acid in Ethyl Acetate Solution

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