M. G. Khrenova, A. Yu. Soloveva, L. A. Varfolomeeva, T. V. Tikhonova, V. O. Popov, “The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase”, Mendeleev Commun., 2021, Volume 31, Issue 3,Pages <nobr>373

This article is cited in 2 papers

Communications

The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase

M. G. Khrenova^ab, A. Yu. Soloveva^a, L. A. Varfolomeeva^a, T. V. Tikhonova^a, V. O. Popov^a

^a Federal Research Centre 'Fundamentals of Biotechnology' of the Russian Academy of Sciences, Moscow, Russian Federation
^b Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation

Abstract: According to steady-state kinetic experiments, thiourea inhibits thiocyanate dehydrogenase TcDH, whereas urea does not. The QM/MM modeling combined with electron density analysis reveals the molecular mechanism of this process. For both compounds, interactions with bulk water molecules are similar, but upon binding to the active site of thiocyanate dehydrogenase a sulfur atom forms stronger coordination bonds with copper ions than an oxygen.

Keywords: thiocyanate dehydrogenase, urea, thiourea, inhibition, molecular mechanism, QM/MM.

Language: English

DOI: 10.1016/j.mencom.2021.04.030