Non-Photochemical Laser-Induced Nucleation of Sulfathiazole in a Water/Ethanol Mixture
Non-Photochemical Laser-Induced Nucleation of Sulfathiazole in a Water/Ethanol Mixture
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DOI：
10.1021/acs.cgd.5b01526
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发表时间：
2016-05-01
影响因子：
3.8
通讯作者：
Spasojevic-de Bire, Anne
中科院分区：
文献类型：
--
作者：
Li, Wenjing;Ikni, Aziza;Spasojevic-de Bire, Anne
非光化学激光诱导成核（NPLIN）是一种新颖且有前途的成核方法，已成功应用于小分子有机化合物，蛋白质和无机化合物，导致近50篇出版物。在NPLIN首次应用于甘氨酸和卡马西平之后，我们的团队对磺胺噻唑（STZ）进行了NPLIN实验，原因如下：（i）STZ被认为是研究多态性的模型药物;（ii）一些STZ多晶型物呈现二维堆积类型，而其他的则具有一维堆积;（iii）STZ溶解度曲线，晶体习性和结晶表征都有很好的记录。首先，我们已经确定了三个温度（1.5，25和40摄氏度）的STZ在水/乙醇（v/v 1：1）的介稳区限制。在25 ℃下用非聚焦纳秒激光（532 nm）照射STZ亚稳溶液。成核诱导时间和晶体习性已与自发成核所获得的进行了比较。成核位点是空气/溶液界面。我们已经注意到Ind（50）（β），对于给定的过饱和系数β，以50%的效率诱导成核所需的激光强度。该指数的使用使我们能够比较不同溶液中不同化合物的NPLIN实验。STZ晶体尺寸和晶体数对辐照持续时间的依赖性，即，脉冲数已确定。此外，所获得的晶体已被表征的拉曼光谱和X射线单晶衍射。激光偏振（线性或圆形）的作用已经建立在比较自发成核。为了更深入地了解这种行为，我们已经计算了从头相互作用能存在于不同的STZ多晶型物的所有二聚体。理论结果与观测结果一致。
Non-photochemical laser-induced nucleation (NPLIN) is an original and promising nucleation method that has been applied with success to small-molecule organic compounds, proteins, and inorganic compounds, leading to almost 50 publications. After the first application of NPLIN to glycine and carbamazepine, our team has performed NPLIN experiments on sulfathiazole (STZ) for the following reasons: (i) STZ is considered as a model drug for studying polymorphism; (ii) some STZ polymorphs present a two-dimensional packing type, while others have one-dimensional packing; (iii) STZ solubility curves, crystal habits, and crystallization characterization are well documented. First, we have determined the metastable zone limit of STZ in water/ethanol (v/v 1:1) for three temperatures (1.5, 25, and 40 degrees C). STZ metastable solutions have been irradiated with a nonfocused nanosecond laser (532 nm) at 25 degrees C. Nucleation induction time and crystal habits have been compared with those obtained by spontaneous nucleation. Nucleation site is the air/solution interface. We have noted Ind(50) (beta) the laser intensity required to induce nucleation with 50% efficiency for a given supersaturation coefficient beta. The use of this index has allowed us to compare NPLIN experiments for different compounds in different solutions. A dependency of STZ crystal size and crystal number on the irradiation duration, i.e., pulse number, has been established. Moreover, the obtained crystals have been characterized by Raman spectroscopy and X-ray single crystal diffraction. The role of laser polarization (linear or circular) has been established in comparison with spontaneous nucleation. In order to gain a deeper understanding of this behavior, we have calculated ab initio interaction energies for all dimers existing in the different STZ polymorphs. Theoretical results are coherent with observations.