Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization

Granulation of racemic ibuprofen (±IBP) and α-lactose monohydrate (ALM) at a slightly lower (±IBP) melting point is an efficient method of binding the active pharmaceutical ingredients (API) and excipient in a binderless condition. However, the co-crystals may be formed from recrystallization of ±IB...

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Autores principales:	Zulfahmi Lukman, Nornizar Anuar, Noor Fitrah Abu Bakar, Norazah Abdul Rahman
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	surface chemistry hydrogen bond lattice energy melt crystallization binding prediction Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/2a02a026738b44d480000ec634e1320c
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spelling	oai:doaj.org-article:2a02a026738b44d480000ec634e1320c2021-12-02T12:03:36ZCharacterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization1411-94202460-157810.22146/ijc.48912https://doaj.org/article/2a02a026738b44d480000ec634e1320c2020-07-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/48912https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Granulation of racemic ibuprofen (±IBP) and α-lactose monohydrate (ALM) at a slightly lower (±IBP) melting point is an efficient method of binding the active pharmaceutical ingredients (API) and excipient in a binderless condition. However, the co-crystals may be formed from recrystallization of ±IBP on ALM. The objective of this study is to evaluate the tendency of co-crystal formation of granules (3:7 w/w ratio of ±IBP:ALM) by melt granulation process. Second, investigate the recovery of crystals from polyethylene glycol (PEG) 300 solutions containing ±IBP-ALM mixtures. Characterizations of the samples were performed using Fourier Transform Infrared (FTIR) spectroscopy, Differential Scanning Calorimetry (DSC) and Powder X-Ray Diffraction (PXRD) system of the ±IBP-ALM granules produced from melt crystallization and harvested crystals from PEG 300 solution which is produced using slow evaporation crystallization. Crystal analysis of solution containing ±IBP-ALM mixtures revealed that the crystals formed were not co-crystals. Molecular interactions assessment through binding prediction between ±IBP and ALM terminating surfaces was conducted using molecular modelling technique. The result showed that the favorable binding sites of ±IBP molecules were on the surfaces of (0-20), (1-10), (001) and (011) ALM crystals. Successful binding prediction by the attachment energy method has proven that the co-crystal formation between these molecules is theoretically possible.Zulfahmi LukmanNornizar AnuarNoor Fitrah Abu BakarNorazah Abdul RahmanDepartment of Chemistry, Universitas Gadjah Madaarticlesurface chemistryhydrogen bondlattice energymelt crystallizationbinding predictionChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 20, Iss 6, Pp 1255-1270 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	surface chemistry hydrogen bond lattice energy melt crystallization binding prediction Chemistry QD1-999
spellingShingle	surface chemistry hydrogen bond lattice energy melt crystallization binding prediction Chemistry QD1-999 Zulfahmi Lukman Nornizar Anuar Noor Fitrah Abu Bakar Norazah Abdul Rahman Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization
description	Granulation of racemic ibuprofen (±IBP) and α-lactose monohydrate (ALM) at a slightly lower (±IBP) melting point is an efficient method of binding the active pharmaceutical ingredients (API) and excipient in a binderless condition. However, the co-crystals may be formed from recrystallization of ±IBP on ALM. The objective of this study is to evaluate the tendency of co-crystal formation of granules (3:7 w/w ratio of ±IBP:ALM) by melt granulation process. Second, investigate the recovery of crystals from polyethylene glycol (PEG) 300 solutions containing ±IBP-ALM mixtures. Characterizations of the samples were performed using Fourier Transform Infrared (FTIR) spectroscopy, Differential Scanning Calorimetry (DSC) and Powder X-Ray Diffraction (PXRD) system of the ±IBP-ALM granules produced from melt crystallization and harvested crystals from PEG 300 solution which is produced using slow evaporation crystallization. Crystal analysis of solution containing ±IBP-ALM mixtures revealed that the crystals formed were not co-crystals. Molecular interactions assessment through binding prediction between ±IBP and ALM terminating surfaces was conducted using molecular modelling technique. The result showed that the favorable binding sites of ±IBP molecules were on the surfaces of (0-20), (1-10), (001) and (011) ALM crystals. Successful binding prediction by the attachment energy method has proven that the co-crystal formation between these molecules is theoretically possible.
format	article
author	Zulfahmi Lukman Nornizar Anuar Noor Fitrah Abu Bakar Norazah Abdul Rahman
author_facet	Zulfahmi Lukman Nornizar Anuar Noor Fitrah Abu Bakar Norazah Abdul Rahman
author_sort	Zulfahmi Lukman
title	Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization
title_short	Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization
title_full	Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization
title_fullStr	Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization
title_full_unstemmed	Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization
title_sort	characterization and prediction of the non-bonded molecular interactions between racemic ibuprofen and α-lactose monohydrate crystals produced from melt granulation and slow evaporation crystallization
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/2a02a026738b44d480000ec634e1320c
work_keys_str_mv	AT zulfahmilukman characterizationandpredictionofthenonbondedmolecularinteractionsbetweenracemicibuprofenandalactosemonohydratecrystalsproducedfrommeltgranulationandslowevaporationcrystallization AT nornizaranuar characterizationandpredictionofthenonbondedmolecularinteractionsbetweenracemicibuprofenandalactosemonohydratecrystalsproducedfrommeltgranulationandslowevaporationcrystallization AT noorfitrahabubakar characterizationandpredictionofthenonbondedmolecularinteractionsbetweenracemicibuprofenandalactosemonohydratecrystalsproducedfrommeltgranulationandslowevaporationcrystallization AT norazahabdulrahman characterizationandpredictionofthenonbondedmolecularinteractionsbetweenracemicibuprofenandalactosemonohydratecrystalsproducedfrommeltgranulationandslowevaporationcrystallization
_version_	1718394738011275264

Characterization and Prediction of the Non-Bonded Molecular Interactions between Racemic Ibuprofen and α-Lactose Monohydrate Crystals Produced from Melt Granulation and Slow Evaporation Crystallization

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