Does molecular docking reveal alternative chemopreventive mechanism of activation of oxidoreductase by sulforaphane isothiocyanates?

Pawel Mazur (1) , Tomasz Magdziarz (1) , Andrzej Bak (1) , Zdzislaw Chilmonczyk (2, 3) , Teresa Kasprzycka-Guttman (3) , Irena Misiewicz-Krzemińska (3) , Katarzyna Skupińska (3) , Jaroslaw Polanski (1)

1 Department of Organic Chemistry, Institute of Chemistry
2 Institute of Nursing and Obstetrics
3 NIL - National Medicines Institute - Narodowy Instytut Leków [Warsaw]

Isothiocyanates (ITC) are well-known chemopreventive agents extracted from vegetables. This activity results from the activation of human oxidoreductase. In this letter, the uncompetitive activatory mechanism of ITC was investigated using docking and molecular dynamics simulations. This indicates that NAD(P)H:quinone oxidoreductase can efficiently improve enzyme-substrate recognition within the catalytic site if the ITC activator supports the interaction in the uncompetitive binding site.

Mots clés: Docking; Indoquinoline; Isothiocyanates; Molecular dynamics; Oxidoreductase; Sulforaphane

Pawel Mazur, Tomasz Magdziarz, Andrzej Bak, Zdzislaw Chilmonczyk, Teresa Kasprzycka-Guttman, et al.. Does molecular docking reveal alternative chemopreventive mechanism of activation of oxidoreductase by sulforaphane isothiocyanates?. Journal of Molecular Modeling, 2009, 16 (7), pp.1205-1212. ⟨10.1007/s00894-009-0628-5⟩. ⟨hal-00568338⟩