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Directed Assembly of Elastin-like Proteins into defined Supramolecular Structures and Cargo Encapsulation In Vitro
Published on: April 8, 2020
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Experimental and computational approaches to rationalise multicomponent supramolecular assemblies: dapsone
1Institute of Pharmacy, University of Innsbruck, Innrain 52c, 6020 Innsbruck, Austria. doris.braun@uibk.ac.at.
Physical Chemistry Chemical Physics : PCCP
|July 27, 2019
Summary
This study explores dapsone (DDS) monosolvate crystal energy landscapes using experiments and computation. It reveals key factors influencing DDS solvate formation, stability, and structural characteristics.
Area of Science:
- Solid-state chemistry
- Crystallography
- Materials science
Background:
- Solvates are crystalline solids containing solvent molecules.
- Understanding solvate formation is crucial for drug development and material design.
- Dapsone (DDS) solvates have been investigated for their unique properties.
Purpose of the Study:
- To establish the crystal energy landscapes of dapsone (DDS) monosolvates with various solvents.
- To rationalize and understand the mechanisms of solvate formation, stability, and desolvation.
- To characterize novel DDS monosolvates and confirm structural features.
Main Methods:
- Experimental crystallization and storage condition control.
- Thermoanalytical methods (e.g., DSC, TGA).
- Computational crystal structure prediction and Rietveld refinement.
Main Results:
- Eight DDS monosolvates were investigated, with six characterized for the first time.
- Computed crystal energy landscapes revealed structural diversity and stability.
- Isostructurality was confirmed for four monosolvates via Rietveld refinement.
- Solvent molecule size, shape, and DDS-solvent interactions were identified as key factors in DDS solvate formation.
Conclusions:
- The study successfully rationalized DDS solvate stability and structural features through a combined experimental and theoretical approach.
- This work provides fundamental insights into the factors governing dapsone solvate formation.
- The findings contribute to the understanding of crystal engineering and solid-state properties of pharmaceutical compounds.
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