Department of Chemistry, University of Burgos, 09001 Burgos, Spain.
Department of Chemical Engineering, Texas A&M University at Qatar, Doha, Qatar.
J Phys Chem B. 2020 Mar 5;124(9):1794-1805. doi: 10.1021/acs.jpcb.9b11756. Epub 2020 Feb 24.
The solvation and solubilization of selected anesthetic active pharmaceutical ingredients (bupivacaine, prilocaine, and procaine) in arginine-based deep eutectic solvents are studied using a theoretical approach considering quantum chemistry and classical molecular dynamics. The intermolecular forces between the anesthetics and the solvent are characterized, with particular attention to hydrogen bonding, in terms of strength, topological properties, interaction mechanism, structuring, and dynamic properties of solvation shells. The reported results show the nanoscopic properties that confirm these solvents as suitable materials for anesthetics drug delivery in the liquid phase.
本文采用理论方法，结合量子化学和经典分子动力学，研究了几种麻醉活性药物成分（布比卡因、普鲁卡因和丙胺卡因）在精氨酸基深共熔溶剂中的溶解和增溶情况。本文从作用力强弱、拓扑性质、相互作用机制、溶剂化壳结构和动态特性等方面，对麻醉剂与溶剂之间的分子间力进行了表征，特别是氢键作用。研究结果表明，这些溶剂具有纳米级特性，可作为液相中麻醉剂药物输送的合适材料。
