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含有氧化甲胺和氧化甲胺与黄瓜[n]urils (N = 7,8) 的复合:实验和理论研究

Alia H ALBattashi¹, FakhrEldin O Suliman¹

¹Department of Chemistry, College of Science, Sultan Qaboos University, Box 36, Al Khod, Al Khod 123, Oman.

|November 3, 2025

概括

氧甲素和氧甲素形成稳定的含有复合物与甲-[n]-urils (CB[7]和CB[8]). 这些复合物是由范德瓦尔斯力,键和离子双极相互作用自发形成和稳定.

科学领域:

超分子化学超分子化学
主机和客人的化学反应
材料科学材料科学材料科学

背景情况:

氧化甲素 (OXY) 和氧化甲素 (XYL) 是常见的消血剂.
黄瓜-[n]-urils (CB-[n]) 是宏环宿主,具有独特的腔结构.
了解客人与宿主之间的互动对于开发新的药物输送系统至关重要.

研究的目的:

准备和描述OXY和XYL与CB[7]和CB[8]的纳入复合体.
阐明复杂形成背后的相互作用机制和驱动力.
评估产生的复合体的热力学特性和稳定性.

主要方法:

使用电喷离子质谱法 (ESI-MS) 和 MALDI-TOF MS. 确认了复杂的形成.
固态特征包括热重力测量/微分扫描热量测量 (TGA/DSC) 和粉末X射线衍射 (PXRD).
用H NMR和扩散顺序光谱学 (DOSY) 研究溶液的行为,并用分子动力学 (MD) 模拟和密度函数理论 (DFT) 计算来补充.

主要成果:

1:1客:宿主包含OXY/XYL与CB[7]/CB[8]的复合物已成功准备并确认.
发现复杂的形成是自发的,由力驱动的.
主要的稳定相互作用包括范德瓦尔斯力,键和离子双极相互作用.

结论:

OXY和XYL与CB[7]和CB[8]形成稳定的包含综合体.
这些超分子组件的形成在热力学上是有利的.
这项研究提供了关于CB-[n]宿主与制药客人的分子识别和结合机制的见解.

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