Molecularly imprinted xerogels for tetracycline: Binding and isolation experiments and computational modeling

Molecular imprinting has become a useful tool to develop materials with selective properties. Molecularly imprinted polymers (MIPs) are prepared by the molecular imprinting technique that is a method for copolymerization of suitable functional monomers around template molecules in a solution with a cross-linker. Most of the MIPs developed have made use of the organic acrylic based monomers. An alternative to this type of MIP is the one created by using organically modified silicas (ORMOSILS) and sol-gel processing.;This dissertation deals on the development of molecular imprinted xerogels for tetracycline (TC). Different formulations of tetracycline imprinted xerogels have been prepared and their performance in terms of rebinding with tritium labeled TC has been determined. The effect of end capping and use of different rebinding solvents are reported. This study has also explored the possible mechanism of the template (TC) during the imprinting process using electronic absorbance and liquid chromatography-mass spectrometry (LC-MS). In addition, different computational approaches have been used to calculate silane monomers-TC interaction energies to determine any computational methods that can be utilized as a rational design in preparing the best xerogel. Lastly, the photophysics of TC and its analogs has been investigated at different pH to further understand the nature of TC. The behavior of the most fluorescent TC analog, isochloratetracycline (iCTC) doped within xerogel was determined using spectroscopic methods to have a deeper understanding on the TC changes that happen during sol-to-gel transition process.