通过实验和计算深入了解抗菌磺胺药的多态性:发现磺胺嘧啶的新型单斜形态

IF 2.2 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Amani Direm, Cemal Parlak, Brahim El Bali, Mohammed S. M. Abdelbaky, Santiago García-Granda
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引用次数: 0

摘要

磺胺甲基嘧啶(4-氨基-N-(4-甲基嘧啶-2-基)苯磺酰胺)是一种多晶型分子,有三种结晶形式:形态 I:Pn21a 多晶型(在剑桥结构数据库 CSD 中有三个条目);形态 II:Pbca 多晶型(在剑桥结构数据库 CSD 中有两个条目);形态 III:P21/c 多晶型(在剑桥结构数据库 CSD 中只有一个条目)。我们通过实验制备出了磺胺药物的一种新型单斜 P21/c 多晶体(形态 IV),并通过不同的合成程序获得了形态 II(Pbca 多晶体)的晶体。这两种晶体都通过单晶 X 射线衍射 XRD 进行了结构表征,并通过密度泛函理论 DFT 进行了几何优化。对上述四种多晶体的 (1)、(3) - (6) 五种晶体结构进行了分析和讨论,讨论的内容包括晶体堆积、分子间相互作用的 Hirshfeld 表面分析 HSA、晶体堆积中的空隙分布、其相关能量以及由此产生的基本拓扑结构。此外,还通过 DFT 研究了这些化合物的能量和活性关系。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Experimental and computational insights into polymorphism in an antimicrobial sulfadrug: discovery of a novel monoclinic form of sulfamerazine

Sulfamerazine (4-Amino-N-(4-methylpyrimidin-2-yl) benzenesulfonamide) is a polymorphic molecule crystallizing in three forms: Form I: Pn21a polymorph (with three entries in the Cambridge Structural Database CSD), Form II: Pbca polymorph (with two entries in the CSD) and Form III: P21/c polymorph with only one entry in the CSD). We have experimentally prepared a novel monoclinic P21/c polymorph (Form IV) of the sulfadrug and also obtained crystals of Form II (Pbca polymorph) by following a different synthesis procedure. Both crystals were structurally characterized by single-crystal X-ray diffraction XRD and geometrically optimized by density functional theory DFT. The five crystal structures (1), (3)–(6) of the four mentioned polymorphs were analyzed and discussed in terms of crystal packing, Hirshfeld surface analysis HSA of the intermolecular interactions, voids’ distribution in the crystal packing, their related energies and the resulting underlying topologies. The energy and activity relations of the compounds were also investigated by DFT.

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来源期刊
CiteScore
4.40
自引率
8.30%
发文量
230
审稿时长
5.6 months
期刊介绍: JICS is an international journal covering general fields of chemistry. JICS welcomes high quality original papers in English dealing with experimental, theoretical and applied research related to all branches of chemistry. These include the fields of analytical, inorganic, organic and physical chemistry as well as the chemical biology area. Review articles discussing specific areas of chemistry of current chemical or biological importance are also published. JICS ensures visibility of your research results to a worldwide audience in science. You are kindly invited to submit your manuscript to the Editor-in-Chief or Regional Editor. All contributions in the form of original papers or short communications will be peer reviewed and published free of charge after acceptance.
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