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Crystallographic and Energetic Insights into Reduced Dissolution and Physical Stability of a Drug-Surfactant Salt: The Case of Norfloxacin Lauryl Sulfate.
Molecular Pharmaceutics ( IF 4.5 ) Pub Date : 2019-12-26 , DOI: 10.1021/acs.molpharmaceut.9b01015 Yiwang Guo 1 , Manish Kumar Mishra 1 , Chenguang Wang 1 , Changquan Calvin Sun 1
Molecular Pharmaceutics ( IF 4.5 ) Pub Date : 2019-12-26 , DOI: 10.1021/acs.molpharmaceut.9b01015 Yiwang Guo 1 , Manish Kumar Mishra 1 , Chenguang Wang 1 , Changquan Calvin Sun 1
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A commonly used pharmaceutical surfactant, sodium lauryl sulfate (SLS), has been reported to reduce the dissolution rate of drugs due to the formation of a less soluble drug-lauryl sulfate salt. In this study, we provide direct crystallographic evidence of the formation of salt between SLS and norfloxacin (NOR), [NORH+][LS-]·1.5 H2O. The available crystal structure also enables the use of the energy framework to gain an understanding of the structure-property relationship. Results show that the hydrophobic methyl groups in SLS dominate the surfaces of the [NORH+][LS-]·1.5 H2O crystals, resulting in the increased hydrophobicity and reduced wettability by aqueous media. Moreover, an analysis of molecular environments and energy calculations of water molecules provides insight into the stability of [NORH+][LS-]·1.5 H2O with variations in the relative humidity and temperature. In summary, important pharmaceutical properties, such as solubility, dissolution, and thermal stability, of the drug-surfactant salt [NORH+][LS-]·1.5 H2O have been characterized and understood based on crystallographic and energetic analyses of the crystal structure.
中文翻译：
降低药物表面活性剂盐的溶解度和物理稳定性的晶体学和能量学见解：诺氟沙星月桂基硫酸盐的情况。
据报道，由于形成了不太溶解的药物-月桂基硫酸钠盐，一种常用的药物表面活性剂月桂基硫酸钠（SLS）降低了药物的溶解速率。在这项研究中，我们提供了SLS和诺氟沙星（NOR）[NORH +] [LS-]·1.5 H2O之间形成盐的直接晶体学证据。可用的晶体结构还使得能够使用能量框架来获得对结构-性质关系的理解。结果表明，SLS中的疏水性甲基占据了[NORH +] [LS-]·1.5 H2O晶体的表面，导致疏水性增加，而水性介质的润湿性降低。此外，对分子环境的分析和水分子的能量计算提供了对[NORH +] [LS-]·1稳定性的了解。5 H2O，相对湿度和温度变化。总之，基于晶体结构的结晶学和高能分析，已经表征和理解了药物表面活性剂盐[NORH +] [LS-]·1.5 H2O的重要药物性质，例如溶解度，溶解度和热稳定性。
更新日期：2019-12-27
中文翻译：
降低药物表面活性剂盐的溶解度和物理稳定性的晶体学和能量学见解：诺氟沙星月桂基硫酸盐的情况。
据报道，由于形成了不太溶解的药物-月桂基硫酸钠盐，一种常用的药物表面活性剂月桂基硫酸钠（SLS）降低了药物的溶解速率。在这项研究中，我们提供了SLS和诺氟沙星（NOR）[NORH +] [LS-]·1.5 H2O之间形成盐的直接晶体学证据。可用的晶体结构还使得能够使用能量框架来获得对结构-性质关系的理解。结果表明，SLS中的疏水性甲基占据了[NORH +] [LS-]·1.5 H2O晶体的表面，导致疏水性增加，而水性介质的润湿性降低。此外，对分子环境的分析和水分子的能量计算提供了对[NORH +] [LS-]·1稳定性的了解。5 H2O，相对湿度和温度变化。总之，基于晶体结构的结晶学和高能分析，已经表征和理解了药物表面活性剂盐[NORH +] [LS-]·1.5 H2O的重要药物性质，例如溶解度，溶解度和热稳定性。
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