A theoretical study on lidocaine solubility in deep eutectic solvents

Literature Information

Publication Date 2018-10-10
DOI 10.1039/C8CP05641B
Impact Factor 3.676
Authors

Alberto Gutiérrez, Santiago Aparicio


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Abstract

The solvation of lidocaine in two selected deep eutectic solvents is studied using density functional theory and molecular dynamics methods. The intermolecular forces between lidocaine and the involved molecules are analysed in terms of van der Waals and hydrogen bond interactions. The structure, composition and properties of the lidocaine solvation shells are analysed together with the possible lidocaine clustering. The changes in the solvent structures upon lidocaine solution are also studied. The reported results show that the effective solvation of lidocaine in deep eutectics is because of strong solute–solvent intermolecular interactions accompanied by a slight volume expansion and minor solvent structural changes, thus confirming deep eutectics as suitable media for developing pharmaceutical applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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