Supramolecular Modeling of Molecularly Imprinted Chitosan-Thiamin Using Density Functional Theory

The evaluation of chitosan and thiamin interactions has been conducted using density functional theory (DFT) to model a slow-release system of the active ingredient thiamin from the chitosan matrix. The geometry optimization method for modeling was selected using the DFT/B3LYP method with various basis sets. Molecularly imprinted chitosan (MIC) complex models with thiamin were created in two different configurations. All models were optimized using selected computational methods. The optimized complex models were used to calculate interaction energies and analyze the non-covalent interactions between the MIC cavity and thiamin. The MIC-thiamin complex models formed relatively stable supramolecular complexes with a relatively low interaction energy of-171 kJ/mol and formed four hydrogen bonds with bond lengths around 1.83-2.12 Å.