In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration
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Published:2023-05-18
Issue:10
Volume:24
Page:8932
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ISSN:1422-0067
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Container-title:International Journal of Molecular Sciences
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language:en
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Short-container-title:IJMS
Author:
Escobedo-González René Gerardo1ORCID, Moyers-Montoya Edgar Daniel2ORCID, Martínez-Pérez Carlos Alberto2ORCID, García-Casillas Perla Elvia23, Miranda-Ruvalcaba René4ORCID, Nicolás-Vázquez María Inés Nicolás4ORCID
Affiliation:
1. Department of Industrial Maintenance, Technological University of the City of Juárez, Av. Universidad Tecnológica No. 3051, Col. Lote Bravo II, Ciudad Juárez 32695, Mexico 2. Institute of Engineering and Technology, Autonomous University of the City of Juárez (UACJ), Ave. Del Charro 450 Norte, Ciudad Juárez 32310, Mexico 3. Applied Chemistry Research Center, Blvd. Enrique Reyna Hermosillo No. 140, Saltillo 25294, Mexico 4. Chemical Sciences Department, UNAM–FESC, Campus 1, Cuautitlán Izcalli 54740, Mexico
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.
Funder
Technological University of the City of Juárez
Subject
Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Spectroscopy,Molecular Biology,General Medicine,Catalysis
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