使用深度浸泡溶剂可持续提取西普罗素:在医院废水条件下分子动力学的洞察
Rohit A Pawar1, Mazharuddin A Quazi1, Navnath T Hatvate1
1Department of Chemical Engineering, Institute of Chemical Technology, Marathwada Campus, Jalna, Maharashtra, 431203, India.
Journal of environmental management
|September 20, 2025
概括
绿色溶剂称为疏水深溶剂 (HDESs) 显示出从废水中去除抗生素西普罗素 (CIP) 的希望. 分子模拟揭示了使用特定的HDES配方进行CIP提取的最佳条件,有助于环境修复工作.
科学领域:
- 环境化学环境化学
- 计算化学计算化学
- 绿色化学 绿色化学
背景情况:
- 齐普洛素 (CIP) 是废水中普遍存在的制药污染物.
- 疏水性深度浸溶剂 (HDES) 为污染物清除提供了一个可持续的替代方案.
- 了解分子相互作用是优化提取过程的关键.
研究的目的:
- 通过使用三种基于蒂摩尔的HDES来研究普洛素的分子水平提取方法.
- 评估pH值和稀释对CIP-HDES相互作用的影响.
- 为设计有效的绿色溶剂提供分子洞察力,以去除抗生素.
主要方法:
- 经典分子动力学 (MD) 模拟使用GROMACS.
- 在不同pH (4,7,10) 的情况下,模拟CIP和HDES (THY-HEX,THY-NON,THY-DOD) 之间的相互作用.
- 不同的HDES与水稀释比率 (1:1, 1:5, 1:10) 的模拟.
主要成果:
- 在酸性pH (4) 和最高稀释 (1:10) 时,CIP对硫醇-多德卡诺酸 (DES3) 具有最强的亲和力.
- 高协调数 (1.87),减少MSD斜率 (~1.16) 和稳定的键表示在DES3.3中增强了CIP稳定性.
- CIP的质子化状态显著影响了其与HDESs的相互作用行为.
结论:
- 基于硫醇的HDES是有效的,可调节的,可以从废水中去除西普洛素.
- 分子动力学模拟为优化绿色溶剂设计提供了宝贵的见解.
- 高密度电池显示出环境修复应用的巨大潜力.
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