Elucidating doxycycline loading and release performance of imprinted hydrogels with different cross-linker concentrations: a computational and experimental study

Effective non-covalent molecular imprinting on a polymer depends the extent of non-bonded interactions between template and other molecules before polymerization. Here, we first determine functional monomers that can yield doxycycline-imprinted hydrogel based hydrogen bond at prepolymerization step, revealed by dynamics (MD) simulations, docking, simulated annealing methods. Then, acrylic acid (AA)-based doxycycline (DOX) imprinted (MIP) non-imprinted (NIP) hydrogels are synthesized in cross-linker ethylene glycol dimethacrylate (EGDMA) ratios 1.0, 1.5, 2.0, 3.0 mol%. molecularly with mol% EGDMA has highest factor (1.58) best controlled drug release performance. At this point, full-atom MD simulations DOX–AA solutions different concentrations reveal AA compete to interact DOX. However, EGDMA, attains numerous stable drug. This study demonstrates concentration monomer be adjusted increase success imprinting, where interplay these two parameters successfully simulations.