2026-05-08T22:53:12Zhttps://riubu.ubu.es/oai/requestoai:riubu.ubu.es:10259/114362026-02-27T01:05:34Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330
Repositorio Institucional de la Universidad de Burgos
author
Navarro Cuñado, A. Marta
author
Tapia Estévez, M.ª José
author
Huerta Sainz, Sergio de la
author
Gutiérrez Vega, Alberto
author
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.
eng
Atribución 4.0 Internacional
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
info:eu-repo/semantics/article
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URL
https://riubu.ubu.es/bitstream/10259/11436/1/Navarro-csbj_2025.pdf
File
MD5
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application/pdf
Navarro-csbj_2025.pdf