In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration

• Published in: International journal of molecular sciences Vol. 24; no. 10; p. 8932
• Main Authors: Escobedo-González, René Gerardo, Moyers-Montoya, Edgar Daniel, Martínez-Pérez, Carlos Alberto, García-Casillas, Perla Elvia, Miranda-Ruvalcaba, René, Nicolás-Vázquez, María Inés Nicolás
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 18-05-2023; MDPI
• Subjects: 2-Hydroxypropyl-beta-cyclodextrin - chemistry; Bioinformatics; Biological products; Biomaterials; Biomedical materials; Contact angle; Cyclodextrins; Fibroblast growth factor 2; Growth factors; Hydrogen bonds; in silico study; Inclusion complexes; Inflammation; Intercellular Signaling Peptides and Proteins; Nanomaterials; Polycaprolactone; Polyesters; Skin; Solubility; Wettability; β-Cyclodextrin; in silico study; β–cyclodextrin; polycaprolactone; inclusion complexes
• ISSN: 1422-0067; 1661-6596; 1422-0067
• DOI: 10.3390/ijms24108932

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.