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Molecular modeling as a predictive tool for the development of solid dispersions
journal contribution
posted on 2023-06-09, 00:10 authored by Mohammed Maniruzzaman, Jiayun Pang, David J Morgan, Dennis DouroumisIn 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 modeling 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.
History
Publication status
- Published
Journal
Molecular PharmaceuticsISSN
1543-8384Publisher
American Chemical SocietyExternal DOI
Issue
4Volume
12Page range
1040-1049Department affiliated with
- Chemistry Publications
Full text available
- No
Peer reviewed?
- Yes
Legacy Posted Date
2016-01-29Usage metrics
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