ArticleInternational journal of molecular sciences2023
In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration.
Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed, 5 citations in OpenAlex.
- Quantum Theoretical, Chemo-Computational, and Comparative Molecular Coupling Studies of Two Enantiomeric Naphthoquinones, Alkannin and Shikonin, and Their Corresponding Indole Derivatives.Molecules (Basel, Switzerland) · 2026Article
- Bioengineering Insights into Orientation and Structural Stability of Phenyl Methyl Thiazole Derivative with β-Cyclodextrin Through Computational Modeling.Bioengineering (Basel, Switzerland) · 2026Article
- Structurally Modified Cyclodextrins in Topical Nanotechnology: Advancing Barrier-Penetrating Drug Delivery Strategies for Psoriasis Management.AAPS PharmSciTech · 2026Review
- Green Contributions to the Chemistry of Perezone and Oxidation of the Double Bond of the Side Chain: A Theoretical Study and Cytotoxic Evaluation in MDA-MB231 Cells.Molecules (Basel, Switzerland) · 2025Article
- Cyclodextrins as Active Therapeutic Agents: Beyond Their Role as Excipients.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Evaluating Theoretical Solvent Models for Thermodynamic and Structural Descriptions of Dacarbazine-Cyclodextrin Complexes. The Theoretical and Conductometric Study.Molecules (Basel, Switzerland) · 2025Article
- Theoretical-Cheminformatic Study of Four Indolylphytoquinones, Prospective Anticancer Candidates.Pharmaceuticals (Basel, Switzerland) · 2024Article
Corrections and comments
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Authors and funding
6 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Three novel biomaterials obtained via inclusion complexes of β-cyclodextrin, 6-deoxi-6-amino-β-cyclodextrin and epithelial growth factor grafted to 6-deoxi-6-amino-β-cyclodextrin with polycaprolactone. Furthermore, some physicochemical, toxicological and absorption properties were predicted using bioinformatics tools. The electronic, geometrical and spectroscopical calculated properties agree with the properties obtained via experimental methods, explaining the behaviors observed in each case. The interaction energy was obtained, and its values were -60.6, -20.9 and -17.1 kcal/mol for β-cyclodextrin/polycaprolactone followed by the 6-amino-β-cyclodextrin-polycaprolactone complex and finally the complex of epithelial growth factor anchored to 6-deoxy-6-amino-β-cyclodextrin/polycaprolactone. Additionally, the dipolar moments were calculated, achieving values of 3.2688, 5.9249 and 5.0998 Debye, respectively, and in addition the experimental wettability behavior of the studied materials has also been explained. It is important to note that the toxicological predictions suggested no mutagenic, tumorigenic or reproductive effects; moreover, an anti-inflammatory effect has been shown. Finally, the improvement in the cicatricial effect of the novel materials has been conveniently explained by comparing the poly-caprolactone data obtained in the experimental assessments.
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Registered trials
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