{"title":"Decreased Crystal Plasticity by Solvation - the Case of Levofloxacin Acesulfame.","authors":"Pin-Syuan Huang, Changquan Calvin Sun","doi":"10.1021/acs.molpharmaceut.4c01307","DOIUrl":null,"url":null,"abstract":"<p><p>A correlation between crystal packing efficiency and plasticity can be used to efficiently rank the order of plasticity of crystal forms of a compound from their crystal structures. It was hypothesized that a lower crystal packing efficiency and density lead to higher plasticity of a hydrate. This hypothesis was only supported by the observation that stoichiometric hydrates exhibit both higher plasticity and lower packing efficiency than the corresponding anhydrates. In this work, we have tested this hypothesis using a channeled hemimethanol solvate of a levofloxacin acesulfame salt. Our results strengthen the hypothesis since, compared to the isostructural anhydrate, the hemimethanol solvate exhibits both higher packing efficiency and lower plasticity. The lower plasticity of the solvate is confirmed by crystal structure analysis and energy framework calculations. If this correlation between crystal packing efficiency and plasticity is robust, then we can objectively predict material plasticity of structurally related crystals based on crystal packing efficiency.</p>","PeriodicalId":52,"journal":{"name":"Molecular Pharmaceutics","volume":" ","pages":""},"PeriodicalIF":4.5000,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Pharmaceutics","FirstCategoryId":"3","ListUrlMain":"https://doi.org/10.1021/acs.molpharmaceut.4c01307","RegionNum":2,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MEDICINE, RESEARCH & EXPERIMENTAL","Score":null,"Total":0}
引用次数: 0
Abstract
A correlation between crystal packing efficiency and plasticity can be used to efficiently rank the order of plasticity of crystal forms of a compound from their crystal structures. It was hypothesized that a lower crystal packing efficiency and density lead to higher plasticity of a hydrate. This hypothesis was only supported by the observation that stoichiometric hydrates exhibit both higher plasticity and lower packing efficiency than the corresponding anhydrates. In this work, we have tested this hypothesis using a channeled hemimethanol solvate of a levofloxacin acesulfame salt. Our results strengthen the hypothesis since, compared to the isostructural anhydrate, the hemimethanol solvate exhibits both higher packing efficiency and lower plasticity. The lower plasticity of the solvate is confirmed by crystal structure analysis and energy framework calculations. If this correlation between crystal packing efficiency and plasticity is robust, then we can objectively predict material plasticity of structurally related crystals based on crystal packing efficiency.
期刊介绍：
Molecular Pharmaceutics publishes the results of original research that contributes significantly to the molecular mechanistic understanding of drug delivery and drug delivery systems. The journal encourages contributions describing research at the interface of drug discovery and drug development.
Scientific areas within the scope of the journal include physical and pharmaceutical chemistry, biochemistry and biophysics, molecular and cellular biology, and polymer and materials science as they relate to drug and drug delivery system efficacy. Mechanistic Drug Delivery and Drug Targeting research on modulating activity and efficacy of a drug or drug product is within the scope of Molecular Pharmaceutics. Theoretical and experimental peer-reviewed research articles, communications, reviews, and perspectives are welcomed.
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