Chemistry is a science major with cience and engineering. The main research directions are chemical synthesis,preparation and modification of special coatings, and research on the structure and performance of functional materials. 6753-98-6, Name is (1E,4E,8E)-2,6,6,9-Tetramethylcycloundeca-1,4,8-triene, SMILES is C/C1=CCC(C)(C)/C=C/C/C(C)=C/CC1, belongs to quinuclidines compound. In a document, author is Primozic, Ines, introduce the new discover, Computed Properties of C15H24.
Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase
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)
The reactant in an enzyme-catalyzed reaction is called a substrate. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction.Interested yet? Keep reading other articles of 6753-98-6, you can contact me at any time and look forward to more communication. Computed Properties of C15H24.
Reference:
Quinuclidine – Wikipedia,
,Quinuclidine | C7H13N | ChemSpider