jp9b11756_si_001.pdf (687.69 kB)
Theoretical Study on Deep Eutectic Solvents as Vehicles for the Delivery of Anesthetics
journal contribution
posted on 2020-02-21, 22:30 authored by Alberto Gutiérrez, Mert Atilhan, Santiago AparicioThe
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.