As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. Name: Sodium bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate, 68131-04-4, Name is Sodium bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate, SMILES is O=C([O-])C1C(C([O-])=O)C2C=CC1C2.[Na+].[Na+], in an article , author is Primozic, Ines, once mentioned of 68131-04-4.
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)
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Reference:
Quinuclidine – Wikipedia,
,Quinuclidine | C7H13N | ChemSpider