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首页> 外文期刊>Journal of Computer-Aided Molecular Design >Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculations
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Crystal polymorphism and spectroscopical properties of sulfonamides in solid state by means of First Principles calculations

机译：基于第一性原理计算的固态磺胺类药物的晶体多晶型性和光谱性质

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Abstract Sulfonamides are an important class of therapeutic agents. The increase in the number of new sulfonamide derivatives makes it necessary to study more rationally the chemical structure, because the solid forms often display different mechanical, thermal and physicochemical properties that can influence the bioavailability and stability of the drugs; consequently, the polymorphic structures are of great interest to the pharmaceutical industry because of their ability to modify the physical properties of the active pharmaceutical ingredient. The molecular interactions of these drugs in their crystal lattice are important for the stability of the crystals and polymorphism and for preparing composite complexes for optimizing the use of these drugs. In this work, the crystal structure of these drugs and crystal polymorphism is investigated. So, the crystal forms of antibiotics derivatives of the sulfonamides, sulfamethoxazole, sulfamethazine, sulfachloropyridazine, and sulfacetamide are studied at the molecular and supramolecular level by using computational modeling approach at quantum mechanical level. The spectroscopic properties of these systems are also studied explaining assignments of previous experimental data. The results of DFT calculations reproduce the crystal structures of sulfonamides determined experimentally and the polymorphism in these molecules have been clarified. Likewise, the main intermolecular interactions in all crystal forms of these sulfonamides are H-bonds among the sulfonic and amino groups and SNH groups, and also some π-π interactions. Also, these 3-D periodical models allow the exploration of the intermolecular interactions included in the crystal structures and some of these interactions can alter the vibration modes of the molecules. Therefore, the use of these models can be useful for experimental spectroscopy studies where use actual crystal solids.
机译：摘要 磺胺类药物是一类重要的治疗药物。新型磺胺类衍生物数量的增加，使得有必要更合理地研究其化学结构，因为固体形式往往表现出不同的机械、热学和理化性质，这些性质会影响药物的生物利用度和稳定性;因此，多晶型结构因其能够改变活性药物成分的物理性质而引起制药工业的极大兴趣。这些药物在其晶格中的分子相互作用对于晶体的稳定性和多晶型性以及制备复合复合物以优化这些药物的使用非常重要。在这项工作中，研究了这些药物的晶体结构和晶体多态性。因此，利用量子力学水平的计算建模方法，在分子和超分子水平上研究了磺胺类、磺胺甲噁唑、磺胺二甲嘧啶、磺胺基哒嗪和磺胺酰胺的抗生素衍生物的晶型。还研究了这些系统的光谱特性，解释了先前实验数据的分配。DFT计算的结果再现了实验确定的磺胺类药物的晶体结构，并阐明了这些分子的多态性。同样，这些磺胺类药物的所有晶型中的主要分子间相互作用是磺酸和氨基以及SNH基团之间的氢键，以及一些π-π相互作用。此外，这些三维周期性模型允许探索晶体结构中包含的分子间相互作用，其中一些相互作用可以改变分子的振动模式。因此，使用这些模型可用于使用实际晶体固体的实验光谱学研究。

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