Theoretical Study on Deep Eutectic Solvents as Vehicles for the Delivery of Anesthetics

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 force...

Full description

Saved in:
Bibliographic Details
Published in:The journal of physical chemistry. B 2020-03, Vol.124 (9), p.1794-1805, Article acs.jpcb.9b11756
Main Authors: Gutiérrez, Alberto, Atilhan, Mert, Aparicio, Santiago
Format: Article
Language:English
Subjects:
Anesthetics - chemistry
Drug Carriers - chemistry
Hydrogen Bonding
Hydrogen-Ion Concentration
Molecular Conformation
Molecular Dynamics Simulation
Quantum Theory
Solubility
Solvents - chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:1520-6106
1520-5207
DOI:10.1021/acs.jpcb.9b11756