Pregled bibliografske jedinice broj: 575449
Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase
Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase // Croatica chemica acta, 85 (2012), 1; 77-83 doi:10.5562/cca2060 (međunarodna recenzija, članak, znanstveni)
CROSBI ID: 575449 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Binding Modes of Quinuclidinium Esters to Butyrylcholinesterase
Autori
Primožič, Ines ; Hrenar, Tomica ; Tomić, Srđanka
Izvornik
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
Sažetak
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
Engleski
Znanstvena područja
Kemija
POVEZANOST RADA
Projekti:
119-1191344-3121 - Sinteze i enzimske transformacije biološki aktivnih spojeva (Tomić-Pisarović, Srđanka, MZOS ) ( CroRIS)
Ustanove:
Prirodoslovno-matematički fakultet, Zagreb
