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

Mariya Grigor'evna Khrenova 1, 2
Mariya Grigor'evna Khrenova
, 
Anastasiya Yur'evna Soloveva 1
Anastasiya Yur'evna Soloveva
, 
Larisa Aleksandrovna Varfolomeeva 1
Larisa Aleksandrovna Varfolomeeva
, 
Tamara Victorovna Tikhonova 1
Tamara Victorovna Tikhonova
, 
Vladimir Olegovich Popov 1
Vladimir Olegovich Popov
10.1016/j.mencom.2021.04.030
Published 2021-04-28
Communication , Volume 31, Issue 3, 373-375
2
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Khrenova M. G. et al. The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase // Mendeleev Communications. 2021. Vol. 31. No. 3. pp. 373-375.
GOST all authors (up to 50) Copy
Khrenova M. G., Soloveva A. Y., Varfolomeeva L. A., Tikhonova T. V., Popov V. O. The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase // Mendeleev Communications. 2021. Vol. 31. No. 3. pp. 373-375.
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TY - JOUR
DO - 10.1016/j.mencom.2021.04.030
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.04.030
TI - The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase
T2 - Mendeleev Communications
AU - Khrenova, Mariya Grigor'evna
AU - Soloveva, Anastasiya Yur'evna
AU - Varfolomeeva, Larisa Aleksandrovna
AU - Tikhonova, Tamara Victorovna
AU - Popov, Vladimir Olegovich
PY - 2021
DA - 2021/04/28
PB - Mendeleev Communications
SP - 373-375
IS - 3
VL - 31
ER -
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@article{2021_Khrenova,
author = {Mariya Grigor'evna Khrenova and Anastasiya Yur'evna Soloveva and Larisa Aleksandrovna Varfolomeeva and Tamara Victorovna Tikhonova and Vladimir Olegovich Popov},
title = {The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {Mendeleev Communications},
month = {Apr},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.04.030},
number = {3},
pages = {373--375},
doi = {10.1016/j.mencom.2021.04.030}
}
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Khrenova, Mariya Grigor'evna, et al. “The O to S substitution in urea brings inhibition activity against thiocyanate dehydrogenase.” Mendeleev Communications, vol. 31, no. 3, Apr. 2021, pp. 373-375. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.04.030.

Keywords

inhibition
molecular mechanism
QM/MM
thiocyanate dehydrogenase
thiourea
urea

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.

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