2026-05-08T22:04:42Zhttps://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 389 600 0000-0001-5250-169X Tapia Estévez, M.ª José 781 600 0000-0001-9943-245X Huerta Sainz, Sergio de la 845 600 0000-0002-6843-1419 Gutiérrez Vega, Alberto 271 600 0000-0003-2000-7413 Aparicio Martínez, Santiago 30 600 0000-0001-9996-2426 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 THUMBNAIL Navarro-csbj_2025.pdf.jpg Navarro-csbj_2025.pdf.jpg IM Thumbnail image/jpeg 5008 https://riubu.ubu.es/bitstream/10259/11436/4/Navarro-csbj_2025.pdf.jpg 044c7e4c24fe4ef78add37bc049569a5 MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/11436/3/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 3 CC-LICENSE license_rdf license_rdf application/rdf+xml; charset=utf-8 908 https://riubu.ubu.es/bitstream/10259/11436/2/license_rdf 0175ea4a2d4caec4bbcc37e300941108 MD5 2 ORIGINAL Navarro-csbj_2025.pdf Navarro-csbj_2025.pdf application/pdf 15957243 https://riubu.ubu.es/bitstream/10259/11436/1/Navarro-csbj_2025.pdf 98f3a80c6ef560e3d26c33e5191c91c9 MD5 1 10259/11436 oai:riubu.ubu.es:10259/11436 2026-02-27 02:05:34.742 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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