Modeling chemical reactions helps engineers virtually understand the chemistry, optimal size and design of the system, and how it interacts with other physics that may come into play. In a document, author is Primozic, Ines, introducing its new discovery. Category: quinuclidines.
The orientations of chiral quinuclidin-3-ol esters and benzoylcholine in the active site of horse butyrylcholinesterase have been investigated by flexible ligand docking. Change of the esters’ acyl moiety as well as the substituent at the quinuclidinium nitrogen atom affected the activity and stereoselectivity of the biotransformations. Analysis of interactions in the active site revealed the most important binding patterns for enantiomers, which define their reactivity. Calculated Gibbs energies of binding obtained by molecular docking simulations were well correlated to the experimentally determined binding affinities of the investigated chiral esters. (doi: 10.5562/cca2060)
Category: quinuclidines, This is the end of this tutorial post, and I hope it has helped your research about 54512-75-3.
Reference:
Quinuclidine – Wikipedia,
,Quinuclidine | C7H13N | ChemSpider