A New Methodology for the Rational Design of Molecularly Imprinted Polymers

Abstract

A new rational approach for the preparation of Molecularly Imprinted Polymers (MIPs) based in combined data from computational chemistry models calculations and 1H-NMR experimental data is described. The new method has been checked using the case of MIPs for testosterone. The experimental NMR binding data between potential monomers and the testosterone and the computational models yield information to rationalize the composition of the polymerization mixture (monomer nature, ratio to template, amount of cross-linker and porogen). The designed polymer was prepared and evaluated and the results confirm that the obtained material act as one could be expected for a MIP.