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Molecular Study of Encapsulation of the Bioactive Compounds in the Cucurbit[7]uril


This project proposes the molecular study of the encapsulation of different bioactive compounds in cucurbit[7]uril using computational chemistry methods (Quantum Chemistry and Molecular Dynamics). Cucurbituril is a class of non-toxic macrocyclic molecules with symmetrical structure with a hydrophobic cavity and hydrophilic outer part. What makes them of great importance as carrier agents of insoluble or partially water soluble molecules. In addition, cucurbiturils have the ability to increase the fluorescence intensity of the encapsulated species as well as in the chemoprotection of these. Therefore, cucurbit[7]uril will be used here to encapsulate the following bioactive compounds: ibuprofen, paracetamol, vitamins D3 (cholecalciferol) and E (±-tocopherol). In this way, we will seek controlled release, bioavailability, increased solubility, chemoprotection and increase in the intensity of electronic spectra of these compounds. These have been chosen because they are widely used as anti-inflammatory agents and in the prevention of different diseases. The main properties of interest to be investigated are: structural and energetic stability, thermodynamic properties, circular dichroism, fluorescence and UV-Vis spectra. From the results, we intend to provide atomistic/energetic details to guide future experimental studies regarding the encapsulation of bioactive compounds in cucurbiturils. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DE OLIVEIRA, OSMAIR VITAL; ROCHA, GERD B.; PALUCH, ANDREW S.; COSTA, LUCIANO T. Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v. 39, n. 11, p. 3924-3933, JUL 24 2021. Web of Science Citations: 39.
DE OLIVEIRA, OSMAIR VITAL; GONCALVES, ARLAN DA SILVA; CASTILHO DE ALMEIDA, NATALIA ELLEN. Insights into beta-amyloid transition prevention by cucurbit[7]uril from molecular modeling. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, MAY 2021. Web of Science Citations: 0.
DE OLIVEIRA, OSMAIR VITAL; VIEGAS, RAFAEL GIORDANO. Cucurbit[7]uril as a possible nanocarrier for the antichagasic benznidazole: a computational approach. Journal of Inclusion Phenomena and Macrocyclic Chemistry, v. 98, n. 1-2 JUL 2020. Web of Science Citations: 0.

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