X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades
Victoria V. Abzianidze
1
,
Vladimir V Kadochnikov
1
,
Diana S. Suponina
1
,
Nikita V. Skvortsov
1
,
PP Beltyukov
1
,
Vladimir N Babakov
1
,
Denis Viktorovich Krivorotov
1
,
Elena M. Barysheva
2
,
Alexander V. Garabadzhiu
3
Publication type: Journal Article
Publication date: 2023-07-17
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
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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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.
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Abzianidze V. V., Kadochnikov V. V., Suponina D. S., Skvortsov N. V., Beltyukov 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://doi.org/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 V.
AU - Kadochnikov, Vladimir V
AU - Suponina, Diana S.
AU - Skvortsov, Nikita V.
AU - Beltyukov, PP
AU - Babakov, Vladimir N
AU - Krivorotov, Denis Viktorovich
AU - Barysheva, Elena M.
AU - Garabadzhiu, Alexander V.
PY - 2023
DA - 2023/07/17
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 534-536
IS - 4
VL - 33
SN - 0959-9436
SN - 1364-551X
ER -
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BibTex (up to 50 authors)
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@article{2023_Abzianidze,
author = {Victoria V. Abzianidze and Vladimir V Kadochnikov and Diana S. Suponina and Nikita V. Skvortsov and PP Beltyukov and Vladimir N Babakov and Denis Viktorovich Krivorotov and Elena M. Barysheva and Alexander V. 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 = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {jul},
url = {https://doi.org/10.1016/j.mencom.2023.06.030},
number = {4},
pages = {534--536},
doi = {10.1016/j.mencom.2023.06.030}
}
Cite this
MLA
Copy
Abzianidze, Victoria 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, vol. 33, no. 4, Jul. 2023, pp. 534-536. https://doi.org/10.1016/j.mencom.2023.06.030.
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