title: A molecularly imprinted catalyst designed by a computational approach in catalysing a transesterification process.
abstract: A computational approach was developed to optimize the monomer formulation of molecularly imprinted catalysts. A virtual library of the intermediates of a lipase-catalysed transesterification process was constructed using Chem3D software with p-nitrophenyl acetate as substrate. The energies of the intermediates were minimized using the semi-empirical MOPAC method with the most stable intermediate expected to lead to a higher turn over rate. According to the optimization results, a MIC was prepared by co-polymerising 4(5)-vinylimidazole and itaconic acid with trimethylpropanol trimethacrylate micro spheres in the presence of p-nitrophenyl acetate. The MIC achieved of the transesterification process between p-nitrophenyl acetate and hexanol with a turn over rate of 26.2 min(-1), and showed substrate specificity towards its template with a 6.5-fold preference for p-nitrophenyl acetate over p-nitrophenyl salicylate.
authors.affiliation: Department of Biotechnology and Life Science, Tokyo University of Agriculture and Technology, 2-24-16, Naka-cho Koganei, Tokyo 184-8588, Japan.
authors.forename: Zihui
authors.initials: Z
authors.lastname: Meng
authors.forename: Tomohiko
authors.initials: T
authors.lastname: Yamazaki
authors.forename: Koji
authors.initials: K
authors.lastname: Sode
mesh_terms: D000085:Acetates / Q000737:chemistry*; D002384:Catalysis; D017076:Computer-Aided Design; D004789:Enzyme Activation; D004951:Esterification; D007527:Isoenzymes / Q000138:chemical synthesis / Q000737:chemistry; D008049:Lipase / Q000138:chemical synthesis / Q000737:chemistry*; D008689:Methacrylates / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D013379:Substrate Specificity
chemical_list: D000085:Acetates; D007527:Isoenzymes; D008689:Methacrylates; C008384:methacrylic acid; D008049:Lipase