Computational studies on binding, solvent, and pH effects on (S)-propranolol and methacrylic acid complex.

Density functional theory methods have been applied to understand binding of (s)-propranolol, a template, to a methacrylic acid molecule acting as a functional monomer using basic 1:1 model. The model has been expanded to study the effect of various pH by adding hydronium and hydroxide ions solvated by water molecules to the template-monomer system, to mimic acidic and basic environments, respectively. This could be considered a model study towards a potential use of molecular imprinting method for the design of a transdermal patch for a topical and direct delivery of (s)-propranolol to hemangiomas. In addition, this study provides detailed binding site analysis of the template and functional monomer verified by the theoretical IR spectra analysis, as well as solvent and pH effects on template-monomer binding energy.