Molecular modeling as a predictive tool for the development of solid dispersions

Molecular Pharmaceutics
Mohammed ManiruzzamanDennis Douroumis

Abstract

In this study molecular modeling is introduced as a novel approach for the development of pharmaceutical solid dispersions. A computational model based on quantum mechanical (QM) calculations was used to predict the miscibility of various drugs in various polymers by predicting the binding strength between the drug and dimeric form of the polymer. The drug/polymer miscibility was also estimated by using traditional approaches such as Van Krevelen/Hoftyzer and Bagley solubility parameters or Flory-Huggins interaction parameter in comparison to the molecular modeling approach. The molecular modeling studies predicted successfully the drug-polymer binding energies and the preferable site of interaction between the functional groups. The drug-polymer miscibility and the physical state of bulk materials, physical mixtures, and solid dispersions were determined by thermal analysis (DSC/MTDSC) and X-ray diffraction. The produced solid dispersions were analyzed by X-ray photoelectron spectroscopy (XPS), which confirmed not only the exact type of the intermolecular interactions between the drug-polymer functional groups but also the binding strength by estimating the N coefficient values. The findings demonstrate that QM-based molecular...Continue Reading

References

Nov 17, 1999·Journal of Pharmaceutical Sciences·D J GreenhalghP York
Nov 10, 2005·The Journal of Organic Chemistry·Jérôme GratonChristian Laurence
Jan 1, 1950·Proceedings of the National Academy of Sciences of the United States of America·J H Hildebrand
Sep 29, 2006·The Journal of Physical Chemistry. B·Alexandra SimperlerGerhard Zifferer
Feb 3, 2007·The Journal of Physical Chemistry. B·Yun K YeMary J Wirth
Dec 2, 2008·Molecular Pharmaceutics·Dwayne T FriesenJ A S Nightingale
Sep 17, 2009·Journal of the American Chemical Society·David J WatsonRichard M Lambert
Feb 4, 2010·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Julia S HigginsRonald P White
Aug 19, 2010·Journal of the American Chemical Society·Simon K BeaumontRichard M Lambert
Feb 11, 2011·The Journal of Physical Chemistry. B·Jasmine GuptaSriramakamal Jonnalagadda
Mar 19, 2011·Journal of Pharmaceutical Sciences·Yinyan ZhaoDuk Soon Choi
May 20, 2011·Colloids and Surfaces. B, Biointerfaces·Andreas GryczkeDennis Douroumis
Nov 1, 2011·Colloids and Surfaces. B, Biointerfaces·Harshavardhan PawarJoshua S Boateng
Nov 24, 2011·European Journal of Pharmaceutics and Biopharmaceutics : Official Journal of Arbeitsgemeinschaft Für Pharmazeutische Verfahrenstechnik E.V·Mohammed ManiruzzamanDennis Douroumis
Nov 3, 2012·Molecular Pharmaceutics·Tian-Xiang Xiang, Bradley D Anderson
Dec 21, 2012·Molecular Pharmaceutics·Aurélien MahieuMarc Descamps
Dec 25, 2012·International Journal of Pharmaceutics·Mohammed ManiruzzamanDennis Douroumis
Jan 24, 2013·Molecular Pharmaceutics·Yi Gao, Kenneth W Olsen
Apr 9, 2014·Molecular Pharmaceutics·Prateek K Jha, Ronald G Larson
Dec 6, 2012·The Journal of Physical Chemistry Letters·Luca MollicaMartin Blackledge

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Citations

Oct 28, 2016·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Bing WangXiaojun Ma
Oct 8, 2016·Biomacromolecules·Laura I Mosquera-GiraldoLynne S Taylor
Jan 7, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Daniel M WaldenJyotika Varshney
Mar 7, 2021·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Noor Ul Saba BagwanArvind Kumar Bansal
Aug 25, 2018·Molecular Pharmaceutics·Eleanor R TurpinMartin C Garnett
Sep 6, 2019·Molecular Pharmaceutics·Ralm G RicarteMarc A Hillmyer
Jan 11, 2018·Bioconjugate Chemistry·Jeffrey M TingTheresa M Reineke

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