Computationally designed monomers and polymers for molecular imprinting of theophylline-part II

During this study, it was found that electrostatic interactions play the most significant role in the formation of molecular imprinting materials. The simulated functional monomers and polymers with ligands indicate that the functional groups interacting with ligands tends to be either -COOH or CH2CH-. It was also found that molecular substrate without functional side groups are recommended for molecular imprinting technology. For both the solvated monomer and polymer systems is that it appears that the presence of the solvent appears to favour the formation of more stable clusters with theophylline than with its derivatives.