RT info:eu-repo/semantics/article
T1 In silico characterization of Ciwujianoside E: Structural features, solvation dynamics, and eco-toxicological assessment
A1 Navarro Cuñado, A. Marta
A1 Tapia Estévez, M.ª José
A1 Huerta Sainz, Sergio de la
A1 Gutiérrez Vega, Alberto
A1 Aparicio Martínez, Santiago
K1 Ciwujianoside E
K1 Density Functional Theory
K1 Molecular Docking
K1 MD Simulations
K1 Deep Eutectic Solvents
K1 Química física
K1 Chemistry, Physical and theoretical
K1 Química ambiental
K1 Environmental chemistry
AB 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.
PB Elsevier
SN 2001-0370
YR 2025
FD 2025
LK https://hdl.handle.net/10259/11436
UL https://hdl.handle.net/10259/11436
LA eng
NO 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.
DS Repositorio Institucional de la Universidad de Burgos
RD 09-may-2026