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

Abstract

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)