2026-05-08T22:53:12Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/114362026-02-27T01:05:34Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

Navarro Cuñado, A. Marta Tapia Estévez, M.ª José Huerta Sainz, Sergio de la Gutiérrez Vega, Alberto Aparicio Martínez, Santiago 2026-02-26T07:35:23Z 2026-02-26T07:35:23Z 2025 2001-0370 https://hdl.handle.net/10259/11436 10.1016/j.csbj.2025.07.041 This work presents an in-depth characterization of Ciwujianoside E through Density Functional Theory (DFT) and Quantum Theory of Atoms in Molecules (QTAIM) analyses. We investigated multiple conformers, revealing the critical electronic and geometric properties that influence molecular behavior. This study includes electron density distributions and topological characteristics defining the structural integrity, along with a detailed hydrogen bonding network analysis. High-level quantum mechanical calculations provide precise geometric optimization for various conformer configurations. Complementary, molecular docking studies have assessed interactions with human proteins and plasma membranes, elucidating binding mechanisms with potential pharmacological and/or toxicological significance. Likewise, the possibility of using Deep Eutectics Solvents (DES) for the extraction of Ciwujianoside E as an environmentally friendly extraction procedure was considered when designing suitable molecular combinations to improve affinity and target molecule solubility. Moreover, the solvation mechanism(s) of Ciwujianoside E in water and Deep Eutectic Solvents were analyzed via Molecular Dynamics simulations. This integrated computational approach provides a comprehensive insight into the molecular characteristics of Ciwujianoside E. This work was funded by Junta de Castilla y León (Spain, Project NADESforNature, Ref.: BU047P23), Horizon-EU (Project: CONVERT2GREEN, Ref.: HORIZON-CL4–2022-RESILIENCE-01-Convert2green-GA 101092347). Author Alberto Gutiérrez received grant BG22/00089 funded by the Spanish Ministerio de Universidades. application/pdf eng Elsevier Computational and Structural Biotechnology Journal. 2025, V. 27, p. 3379-3398 https://doi.org/10.1016/j.csbj.2025.07.041 Atribución 4.0 Internacional http://creativecommons.org/licenses/by/4.0/ info:eu-repo/semantics/openAccess Ciwujianoside E Density Functional Theory Molecular Docking MD Simulations Deep Eutectic Solvents Química física Química ambiental Chemistry, Physical and theoretical Environmental chemistry In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Computational and Structural Biotechnology Journal 27 3379 3398