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

00925njm 22002777a 4500 dc Navarro Cuñado, A. Marta author Tapia Estévez, M.ª José author Huerta Sainz, Sergio de la author Gutiérrez Vega, Alberto author Aparicio Martínez, Santiago author 2025 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. 2001-0370 https://hdl.handle.net/10259/11436 10.1016/j.csbj.2025.07.041 Ciwujianoside E Density Functional Theory Molecular Docking MD Simulations Deep Eutectic Solvents In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment