A quantum chemical study of encapsulation and stabilization of gallic acid in <i>β</i>-cyclodextrin as a drug delivery system
Bibliographic record
Abstract
This research paper describes the study of the inclusion complex formation of a 1:1 stoichiometry ratio of host–guest inclusion complex (X-β-CD) between gallic acid (GA), which is reported to have anti-cancer effects, and β-cyclodextrin (β-CD). The use of β-CD for the encapsulation of bioactive compounds can protect the drugs against conjugation and metabolic inactivation and improve the aqueous solubility for increasing their capacity to functionalize the products. The objective of this study is to give insight on the mechanism of complexation and the capability of β-CD to encapsulate GA compound (X) in gas and solution phases. We examine and compare the performances of different quantum mechanical methods, namely HF/6-31G* and density functional theory (DFT; B97D3/6-31G* functional including dispersion correction), to study the importance of the contribution of the dispersion forces and the hydrogen bonding in the mechanism of interaction. The stability of the optimized geometries of the complex was evaluated with the supermolecule method. Two modes of complexation are taken into consideration. Moreover, the inclusion complex can be confirmed using the frontier molecular orbital (FMO) theory, the global indices of reactivity, the electronic populations condensed natural bond orbital (NBO) analysis, and the molecular docking, which examine the quality and the nature of the hydrophobic interactions during the complexation process.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".