Synthesis, crystal structure, spectroscopic, thermal properties and DFT calculation of a novel ethyl 2-(2-(thiazol-4-yl)-1H-benzimidazol-1-yl)acetate

Foujji, Laila El; Bourakadi, Khadija El; Mekhzoum, Mohamed El Mehdi; Essassi, El Mokhtar; Boeré, René T.; Qaiss, Abou el kacem; Bouhfid, Rachid

doi:10.1016/j.molstruc.2020.127939

Cited by 6 publications

(1 citation statement)

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“…It is important to mention that these theoretical methods alone or complemented with the obtained experimental results can offer advantages to the design, in addition to predicting and explaining the structural properties in miscellaneous nanoand biomaterials [38][39][40]. Additionally, the achieved theoretical results provide excellent support to appropriately assign and correlate both bands and signals from several analytical techniques: UV-VIS, Raman, infrared and NMR [41][42][43][44]. In this sense, density functional theory (DFT) calculations have been useful and competent in predicting materials' properties [39,43,45,46].…”

Section: Introductionmentioning

confidence: 82%

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

Escobedo‐González

Moyers-Montoya

Perez

et al. 2023

IJMS

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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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