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

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

Maniruzzaman, Mohammed, Pang, Jiayun ORCID: 0000-0003-0689-8440, Morgan, David J. and Douroumis, Dennis ORCID: 0000-0002-3782-0091 (2015) Molecular modelling as a predictive tool for the development of solid dispersions. Molecular Pharmaceutics, 12 (4). pp. 1040-1049. ISSN 1543-8384 (Print), 1543-8392 (Online) (doi:

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In this study molecular modelling 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 modelling approach. The molecular modelling 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 analysed 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 modelling is a powerful tool to predict the strength and type of intermolecular interactions in a range of drug/polymeric systems for the development of solid dispersions.

Item Type: Article
Uncontrolled Keywords: solid dispersions, quantum mechanics, molecular modelling, miscibility, drug-polymer interactions
Subjects: R Medicine > RS Pharmacy and materia medica
Faculty / School / Research Centre / Research Group: Faculty of Engineering & Science
Faculty of Engineering & Science > School of Science (SCI)
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Last Modified: 21 Oct 2020 22:09

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