The prevalence of solvent effects in heterogeneous catalysis in condensed media has motivated developing quantitative kinetic, spectroscopic, and theoretical assessments of solvent structures and their interactions with reaction intermediates. Product Details of 112-59-4.
In order to explain different rates of hydrolysis of (R)- and (S)-quinuclidin-3-yl benzoates and benzoylcholine catalyzed with butyrylcholinesterase, semiempirical PM3 calculations were performed with an assumed active site model of human BChE (20 amino acids). Contributions of different protein residues to the stabilization of Michaelis complexes and tetrahedral intermediates were analyzed. It was shown that the hydrolysis rates of quinuclidinium enantiomers were to an appreciable extent affected by the existence or absence of the hydrogen bond between the quinuclidinium N+-H group and the protein residues. Calculations indicated that the better stabilization of quinuclidinium moiety in the Michaelis complex than in the tetrahedral intermediate was the main reason for a greater barrier and a slower reaction rate of the (R)-enantiomer of quinuclidinium esters compared to benzoylcholine. In the case of (S)-enantiomer, the calculation indicated that the barrier to the substrate reorientation from a favourable, but non-productive binding to a productive one significantly influenced the rate of hydrolysis.
Product Details of 112-59-4, Therefore, this conceptually novel strategy might open impressive avenues to establish green and sustainable chemistry platforms.In my other articles, you can also check out more blogs about 112-59-4.
Reference:
Quinuclidine – Wikipedia,
,Quinuclidine | C7H13N | ChemSpider