selection of the most effective monomer to construct a cholesterol molecular imprinted polymer with using by density functional theory (dft)

Using of molecular imprinted polymers (mips) to determination of cholesterol can increase the selectivity, stability and reduce costs# the formation of a complex between the cholesterol molecule as the template molecule and the functional monomer forming the mip by self-assembly method is the first step in the formation of mip# therefore, molecular modeling and computational methods can have used to select the most suitable monomer for the mip preparation process# in this study, 4 available functional monomers with electrochemical polymerization capability such as: parphenylenediamine (p-phen), parahydroxy thiophenol (p-hyd), paraaminothiophenol (p-amin) and 2-mercaptobenzimidazole (2-merc) were selected# optimization of structures (cholesterol, monomers and complexes) was performed using gaussian 09 software and density functional theory (dft) at b3lyp level with a base set of g+31-6# according to the extracted data, the resulting complex between 2-mercaptobenzimidazole and cholesterol has the most stable energy state# therefore, the mip resulting from the electropolymerization of 2-mercaptobenzimidazole is expected to have the best interaction with the cholesterol molecule#