Molecular Docking of Potential Inhibitors of Broccoli Myrosinase

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Juan RománAndrea Mahn

Abstract

Glucosinolates are secondary metabolites occurring in Brassicaceae plants whose hydrolysis may yield isothiocyanates, widely recognized as health-promoting compounds. Myrosinase catalyzes this conversion. The chemical mechanism involves an unstable intermediary (thiohydroxamate-O-sulfonate) that spontaneously decomposes into isothiocyanates or other non-bioactive compounds depending on pH and cofactors. At acidic pH, non-bioactive compounds such as nitriles and thiocyanates are formed, while at neutral pH isothiocyanates are obtained. Broccoli myrosinase has been poorly studied so far. Recently, its amino acidic sequence was elucidated, and a structural model was built. The aim of this work was to study the molecular interaction of broccoli myrosinase with different ligands at acidic pH to propose possible inhibitors that prevent formation of undesirable compounds at acidic pH, and that at neutral pH dissociate from the enzyme, allowing formation of isothiocyanates. The interaction between broccoli myrosinase and 40 ligands was studied by molecular docking simulations. Both the enzyme and each inhibitor were set at pH 3.0. Amygdaline and arbutin showed the highest affinity to broccoli myrosinase in this condition. The residues ...Continue Reading

References

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Citations

Apr 4, 2019·Critical Reviews in Biotechnology·Rohini Bhat, Dhiraj Vyas
Sep 27, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Monika Marcinkowska, Henryk H Jeleń
Jan 7, 2022·Journal of Agricultural and Food Chemistry·Abraham Vidal-LimonAndrea M Liceaga

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