RT info:eu-repo/semantics/article
T1 A paradigm for natural eutectic solvents based on fatty acids: Molecular interactions and toxicological considerations
A1 Martel Martín, Sonia
A1 Di Pietro, Maria Enrica
A1 Gutiérrez Vega, Alberto
A1 Aguilar Cuesta, Nuria
A1 Bol Arreba, Alfredo
A1 Aparicio Martínez, Santiago
A1 Matroodi, Fatima
A1 Rossi, Barbara
A1 Mele, Andrea
K1 Natural deep eutectic solvents
K1 Fatty acids
K1 Monoterpenoids
K1 Modelling
K1 UV Raman
K1 NMR
K1 Toxicity
K1 Química física
K1 Chemistry, Physical and theoretical
AB In this work, we present experimental and molecular modeling results on archetypal hydrophobic natural deep eutectic solvents (NADES) based on fatty acids (octanoic and dodecanoic acid) and menthol, a representative monoterpenoid. Our goal is to provide a multiscale characterization to enhance the understanding of this field by studying these selected archetypical mixtures. We examine their liquid state properties, intermolecular forces, nanoscopic arrangements, toxicity, and environmental impact.The computational study integrates quantum chemistry, molecular dynamics (both all-atom and coarse-grained approaches), and thermodynamic modeling (COSMO-RS approach) to analyze the fluids and their interactions with biological entities, such as proteins and plasma membranes. The experimental characterization focuses on elucidating intermolecular interactions and liquid phase dynamics using NMR spectroscopy, visible and UV Resonance Raman spectroscopy (UVRR). Notably, this is the first report of UVRR data on NADES.Additionally, we simulate the effect of the molecular moieties forming the solvents on biological targets—specifically, protein and cell membrane models –. This in silico analysis aims to rationalize and predict their potential toxicity.Overall, our experimental findings and in silico simulations contribute to a deeper understanding of these novel solvents in terms of their network of interactions. Additionally, they highlight the potential impact on biological targets, providing new data to accurately define the eco-friendliness of type V DES and their suitability as sustainable alternatives to traditional molecular solvents.
PB Elsevier
SN 0167-7322
YR 2024
FD 2024-11
LK http://hdl.handle.net/10259/9650
UL http://hdl.handle.net/10259/9650
LA eng
NO This work was funded by European Union (Horizon 2020 program, project WORLD: H2020-MSCA-RISE-2019-WORLD-GA-873005) and Agencia Estatal de Investigacion (Spain, PID2022-142405OB-I00). A portion of this work has been funded by European Union – Next Generation EU in the framework of the PRIN 2022 PNRR project POSEIDON - P2022J9C3R and PRIN 2022 project SEED4GREEN - Code 20223W4RT9. We acknowledge Elettra Sincrotrone Trieste for providing access to its synchrotron radiation facilities and for financial support under the SUI internal project (proposal number 20220430). We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors.
DS Repositorio Institucional de la Universidad de Burgos
RD 24-nov-2024