Oxybutynin-imprinted polymer: A theoretical investigation

Abstract

Density Functional Theory (DFT) is a well-known quantum mechanical method to describe energy and structure electronic of molecular complexes. The goal of this work was to study, via DFT calculations, the molecularly imprinted polymer (MIP) for oxybutynin (OXY), an antimuscarinic drug widely used in the treatment of overactive bladder, evaluating distinct functional monomers (FMs), solvents, and cross-linker agents (CLAs). As the main result, we could obtain at the molecular level from structural and thermodynamic data, the best MIP synthesis protocol as follows: acrylic acid (AA) as FM, toluene as solvent, and ethyleneglycol dimethacrylate (EDGMA) as CLA.