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

[Display omitted] 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 molec...

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Bibliographic Details
Published in:Mendeleev communications 2021-05, Vol.31 (3), p.373-375
Main Authors: Khrenova, Maria G., Soloveva, Anastasia Yu, Varfolomeeva, Larisa A., Tikhonova, Tamara V., Popov, Vladimir O.
Format: Article
Language:English
Subjects:
inhibition
molecular mechanism
QM/MM
thiocyanate dehydrogenase
thiourea
urea
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Summary:[Display omitted] 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.
ISSN:0959-9436
DOI:10.1016/j.mencom.2021.04.030