Similar but Different : Thermodynamic and Structural Characterization of a Pair of Enantiomers Binding to Acetylcholinesterase

• Take a closer look: Unexpectedly, a pair of enantiomeric ligands proved to have similar binding affinities for acetylcholinesterase. Further studies indicated that the enantiomers exhibit different thermodynamic profiles. Analyses of the noncovalent interactions in the protein-ligand complexes revealed that these differences are partly due to nonclassical hydrogen bonds between the ligands and aromatic side chains of the protein.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

aromatic interactions

density functional calculations

molecular recognition

nonclassical hydrogen bonds

stereoselectivity

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