Systematic Design of Molecularly Imprinted Polymers for Triclosan Using Design of Experiments and Molecular Dynamics Simulations

An optimized method of triclosan MIPs using a design of experiments (DOE) strategy was developed. The concentrations of methacrylic acid (MAA, monomer), 2-hydroxyethyl methacrylate (HEMA, co-monomer), and acetonitrile (ACN, solvent) were chosen as the critical parameters for the preparation process since they affect imprinting efficacy, morphological structure, and release profile of the material. A Box-Behnken design was utilized for the evaluation of how these factors influence the imprinting factor (IF). The optimized formulation revealed proper IF value indicating efficient molecular recognition. FTIR analysis validated the presence of acrylate-based bonds in the network structure. In addition, SEM images indicated a porous and aggregated structure of MIPs, which facilitated the accessibility of imprinted cavities. Release kinetics revealed two-phase profiles characterized by a moderate initial stage followed by sustained release up to 48 h. The Korsmeyer-Peppas model represented a better correlation (R² = 0.9754) compared to other kinetic models, implying complex diffusion-controlled release processes. Finally, MD simulations confirmed the experimental findings since MAA exhibited higher binding frequencies with triclosan than HEMA, proving its dominant role in molecular recognition.