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X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades

Victoria Vadimovna Abzianidze 1
Victoria Vadimovna Abzianidze
, 
Vladimir Vasil'evich Kadochnikov 1
Vladimir Vasil'evich Kadochnikov
, 
Diana Sergeevna Suponina 1
Diana Sergeevna Suponina
, 
Nikita Vladislavovich Skvortsov 1
Nikita Vladislavovich Skvortsov
, 
Petr Petrovich Beltyukov 1
Petr Petrovich Beltyukov
, 
Vladimir Nikolaevich Babakov 1
Vladimir Nikolaevich Babakov
, 
Denis Victorovich Krivorotov 1
Denis Victorovich Krivorotov
, 
Elena Maksimovna Barysheva 2
Elena Maksimovna Barysheva
, 
Alexander Vasil'evich Garabadzhiu 3
Alexander Vasil'evich Garabadzhiu
1 Research Institute of Hygiene, Occupational Pathology and Human Ecology, Leningrad region, Russian Federation
2 N.N. Blokhin National Medical Research Center of Oncology, Moscow, Russian Federation
3 St. Petersburg State Institute of Technology (Technical University), St. Petersburg, Russian Federation
10.1016/j.mencom.2023.06.030
Published 2023-06-13
Communication , Volume 33, Issue 4, 534-536
4
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Abzianidze V. V. et al. X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades // Mendeleev Communications. 2023. Vol. 33. No. 4. pp. 534-536.
GOST all authors (up to 50) Copy
Abzianidze V. V., Kadochnikov V. V., Suponina D. S., Skvortsov N. V., Beltyukov P. P., Babakov V. N., Krivorotov D. V., Barysheva E. M., Garabadzhiu A. V. X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades // Mendeleev Communications. 2023. Vol. 33. No. 4. pp. 534-536.
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TY - JOUR
DO - 10.1016/j.mencom.2023.06.030
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.06.030
TI - X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades
T2 - Mendeleev Communications
AU - Abzianidze, Victoria Vadimovna
AU - Kadochnikov, Vladimir Vasil'evich
AU - Suponina, Diana Sergeevna
AU - Skvortsov, Nikita Vladislavovich
AU - Beltyukov, Petr Petrovich
AU - Babakov, Vladimir Nikolaevich
AU - Krivorotov, Denis Victorovich
AU - Barysheva, Elena Maksimovna
AU - Garabadzhiu, Alexander Vasil'evich
PY - 2023
DA - 2023/06/13
PB - Mendeleev Communications
SP - 534-536
IS - 4
VL - 33
ER -
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@article{2023_Abzianidze,
author = {Victoria Vadimovna Abzianidze and Vladimir Vasil'evich Kadochnikov and Diana Sergeevna Suponina and Nikita Vladislavovich Skvortsov and Petr Petrovich Beltyukov and Vladimir Nikolaevich Babakov and Denis Victorovich Krivorotov and Elena Maksimovna Barysheva and Alexander Vasil'evich Garabadzhiu},
title = {X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Jun},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.06.030},
number = {4},
pages = {534--536},
doi = {10.1016/j.mencom.2023.06.030}
}
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Abzianidze, Victoria Vadimovna, et al. “X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades.” Mendeleev Communications, vol. 33, no. 4, Jun. 2023, pp. 534-536. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.06.030.

Keywords

in silico molecular docking
inhibition of MDR1
kinase cascades
natural phaeosphaeride A
oncology
X-ray diffraction analysis

Abstract

The structure of the lead compound, a natural phaeospha- eride A derivative AV-6, (2S,3R,4R)-3-hydroxy-6-methoxy-3-methyl-7-methylene-2-pentyl-4-pyrrolidin-1-yl-3,4,6,7-tetrahydropyrano[2,3-c]pyrrol-5(2H)-one, was unambiguously determined by X-ray crystallography. When modeling in silico the interaction of AV-6 with targets in kinase cascades, high values of the binding energy (below -9 kcal mol-1) for some protein targets were shown. Our results identified that MAPK11, MAPK12 and AKT1 could be targets of AV-6.

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