ArticleComputational and structural biotechnology journal2025
Article in Computational and structural biotechnology journal, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.