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艾维巴克坦-环极含复合物:用于药物输送,检测和环境清理的计算和热力学见解

Jackson J Alcázar¹, Paola R Campodónico¹, René López^2,3

¹Centro de Química Médica, Facultad de Medicina Clínica Alemana, Universidad del Desarrollo, Santiago 7780272, Chile.

Molecules (Basel, Switzerland)

|August 28, 2025

概括

循环素 (CDs) 有效地与阿维巴克坦 (AVI) 结合,形成稳定的复合物. 这一发现有助于开发新方法检测和清除抗生素残留物,解决耐药性和环境污染问题.

科学领域:

制药科学
超分子化学
环境科学

背景情况:

多种药物耐药性和抗生素残留带来了重大的临床和环境挑战.
目前用于量化阿维巴克坦 (AVI) 的方法缺乏治疗药物监测和环境监测的灵敏度.
循环素 (CD) 具有提高AVI稳定性,生物可用性和检测性以及清除残留AVI的潜力.

研究的目的:

调查阿维巴克坦 (AVI) 与各种循环素 (CD) 的含有复杂化.
使用计算和实验方法评估AVI-CD复合物的结合亲和性和稳定性.
探索CD-AVI复合物的药物配方和消毒策略的潜力.

主要方法:

用于模拟AVI-CD相互作用的分子动力学 (MD) 模拟.
异热定位热量计 (ITC) 用于实验性确定结合热力学.
基于密度功能理论 (DFT) 的非共价相互作用 (NCI) 分析以了解复杂稳定性.

主要成果:

在AVI和β- 环氧化 (β- CD),2,6- 双甲基-β- CD (DM-β- CD) 和2- 基-β- CD (HP-β- CD) 之间形成了稳定的1:1包容复合物.
这些β-CD衍生物的结合亲和度 (ΔG°) 从-3.11到-3.64 kcal/mol不等,表明有利的复合.
γ- 环氧 (γ- CD) 的结合性较弱 (ΔG° = - 2. 25 kcal/ mol),而NCI分析强调了合作相互作用和腔腔互补性的重要性.

结论:

β-CD衍生物是有效的超分子宿主.
观察到的CD-AVI亲缘关系支持先进的分析方法和药物输送系统的发展.
这些发现为通过分子捕获的残留AVI环境清除提供了新的可能性.

关键词:

艾维巴克坦含有环极的复合物异热定位热量计分子动力学模拟超分子衍生乙乳糖酶抑制剂

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