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Pregled bibliografske jedinice broj: 575449

Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase

Primožič, Ines; Hrenar, Tomica; Tomić, Srđanka
Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase // Croatica chemica acta, 85 (2012), 1; 77-83 doi:10.5562/cca2060 (međunarodna recenzija, članak, znanstveni)

Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase

Primožič, Ines ; Hrenar, Tomica ; Tomić, Srđanka

Croatica chemica acta (0011-1643) 85 (2012), 1; 77-83

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Butyrylcholinesterase; quinuclidinium esters; BChE-ester complexes; docking studies

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 effected 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.

Izvorni jezik

Znanstvena područja


Projekt / tema
119-1191344-3121 - Sinteze i enzimske transformacije biološki aktivnih spojeva (Srđanka Tomić-Pisarović, )

Prirodoslovno-matematički fakultet, Zagreb

Časopis indeksira:

  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus