2026-05-14T05:53:15Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/96502024-10-30T01:05:26Zcom_10259_4323com_10259_5086com_10259_2604com_10259_6168col_10259_4330col_10259_6169

Martel Martín, Sonia Di Pietro, Maria Enrica Gutiérrez Vega, Alberto Aguilar Cuesta, Nuria Bol Arreba, Alfredo Aparicio Martínez, Santiago Matroodi, Fatima Rossi, Barbara Mele, Andrea 2024-10-29T12:27:05Z 2024-10-29T12:27:05Z 2024-11 0167-7322 http://hdl.handle.net/10259/9650 10.1016/j.molliq.2024.126148 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. 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. application/pdf application/vnd.openxmlformats-officedocument.wordprocessingml.document eng Elsevier Journal of Molecular Liquids. 2024, V. 414, Part B, 126148 https://doi.org/10.1016/j.molliq.2024.126148 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Natural deep eutectic solvents Fatty acids Monoterpenoids Modelling UV Raman NMR Toxicity Química física Chemistry, Physical and theoretical A paradigm for natural eutectic solvents based on fatty acids: Molecular interactions and toxicological considerations info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Journal of Molecular Liquids 414 126148