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

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

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 bi...

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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
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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.
AbstractList 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.
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.
Audience Academic
Author Miranda-Ruvalcaba, René
Escobedo-González, René Gerardo
Martínez-Pérez, Carlos Alberto
Nicolás-Vázquez, María Inés Nicolás
García-Casillas, Perla Elvia
Moyers-Montoya, Edgar Daniel
AuthorAffiliation 3 Applied Chemistry Research Center, Blvd. Enrique Reyna Hermosillo No. 140, Saltillo 25294, Mexico
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
4 Chemical Sciences Department, UNAM–FESC, Campus 1, Cuautitlán Izcalli 54740, Mexico
2 Institute of Engineering and Technology, Autonomous University of the City of Juárez (UACJ), Ave. Del Charro 450 Norte, Ciudad Juárez 32310, Mexico; edgar.moyers@gmail.com (E.D.M.-M.); camartin@uacj.mx (C.A.M.-P.); perla.garcia@ciqa.edu.mx (P.E.G.-C.)
AuthorAffiliation_xml – name: 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
– name: 4 Chemical Sciences Department, UNAM–FESC, Campus 1, Cuautitlán Izcalli 54740, Mexico
– name: 2 Institute of Engineering and Technology, Autonomous University of the City of Juárez (UACJ), Ave. Del Charro 450 Norte, Ciudad Juárez 32310, Mexico; edgar.moyers@gmail.com (E.D.M.-M.); camartin@uacj.mx (C.A.M.-P.); perla.garcia@ciqa.edu.mx (P.E.G.-C.)
– name: 3 Applied Chemistry Research Center, Blvd. Enrique Reyna Hermosillo No. 140, Saltillo 25294, Mexico
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  surname: Nicolás-Vázquez
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BackLink https://www.ncbi.nlm.nih.gov/pubmed/37240276$$D View this record in MEDLINE/PubMed
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β–cyclodextrin
polycaprolactone
inclusion complexes
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Snippet Three novel biomaterials obtained via inclusion complexes of β-cyclodextrin, 6-deoxi-6-amino-β-cyclodextrin and epithelial growth factor grafted to...
Three novel biomaterials obtained via inclusion complexes of β–cyclodextrin, 6-deoxi-6-amino-β–cyclodextrin and epithelial growth factor grafted to...
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SubjectTerms 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
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Title In Silico Study of Novel Cyclodextrin Inclusion Complexes of Polycaprolactone and Its Correlation with Skin Regeneration
URI https://www.ncbi.nlm.nih.gov/pubmed/37240276
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