The Effect of Solvents on the Crystal Morphology of Isosorbide Mononitrate and Its Molecular Mechanisms

In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH Cl ) solvent system and dichloromethane-n-hexane (CH Cl -C H ) mixed solvent system. The solvent effect can significantly affect the crystal morph...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2024-01, Vol.29 (2), p.367
Main Authors: Li, Penghui, Zhang, Guimin, Zhou, Zongyi, Sun, Ying, Wang, Yan, Yang, Yu, Zhang, Xiaolai
Format: Article
Language:English
Subjects:
5-ISMN
Bioavailability
Crystallization
Crystals
Energy
Habits
Hydrogen bonding
modified attachment energy model
molecular dynamics simulation
Morphology
Nitrates
Simulation
Solvents
Symmetry
Ticagrelor
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Summary:In this work, the modified attachment energy model was used to predict the crystal morphology of isosorbide mononitrate (ISMN) in the dichloromethane (CH Cl ) solvent system and dichloromethane-n-hexane (CH Cl -C H ) mixed solvent system. The solvent effect can significantly affect the crystal morphology, which can profoundly impact both the drug's physicochemical properties and the subsequent technological treatment process. In addition, the interactions between solvent molecules and crystal faces were investigated using molecular dynamics simulation, and radial distribution function (RDF) analysis was performed to determine the types of interactions. The structural parameter S was introduced to characterize the roughness of each crystal surface; the change in the CH Cl diffusion coefficient before and after the addition of C H was analyzed using mean square displacement (MSD). The calculation results of the modified attachment energy from the two solvent systems revealed that C H could accelerate crystal growth, while the crystal morphology was not greatly affected, which is of some significance as a guide for the industrial crystallization process.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules29020367