Study on the Sulfonamide Molecular Imprinted Polymer System by Computer Simulation

The sulfonamide is a medicament to anti-virus and anti-inflammation,but it is easy to bear the medicine.In the paper,the template molecule is sulfonamide,and Methacrylic acid(MAA),Acrylamide(AM),acrylic acid(AA),and propenoic acid(TFMAA) as the function monomers.The Geometry conformation and energy of the template molecule and function monomers was calculated by the quantum method,with DFT/B31YT/6-311++G**set.Calculating the binding energy of sulfonamide with above monomers and the solvation energy of SNM-MIP system,we learned that Acrylamide(AM) is the best function and chloroform is the best solvent.The results described above have given an insight into the interaction of the sulfonamide molecular imprinted polymers,which provide theoretical reference for SNM-MIPs.