Synthesis and evaluation of tetracycline imprinted xerogels: Comparison of experiment and computational modeling

A series of silica-based tetracycline (TC)-imprinted xerogel sorbents were prepared by sol-gel processing and were characterized for TC binding. Molecularly imprinted xerogels (MIXs) formed from allyltriethoxysilane (AtEOS) and tetraethoxysilane (TEOS) and end capped with trimethylchlorosilane exhibited the best analytical performance (imprinting factor, IF, of 7.46 ± 0.13). Computational modeling was used to estimate the interaction energy (IE) between TC and each type of silane to evaluate our ability to predict the analytical performance of a given MIX. Rankings from the computations agreed with the experimental data showing the AtEOS having the highest IE in comparison to the other formulations. Together, these results demonstrate the potential and limitations of using theoretical calculations to guide the development of analyte selective MIXs in comparison to arbitrary trial and error approaches traditionally used to produce MIXs as sorbents for solid phase extraction.