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JOURNALS // Mendeleev Communications // Archive

Mendeleev Commun., 2023 Volume 33, Issue 4, Pages 534–536 (Mi mendc451)

This article is cited in 2 papers

Communications

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

V. V. Abzianidzea, V. V. Kadochnikova, D. S. Suponinaa, N. V. Skvortsova, P. P. Beltyukova, V. N. Babakova, D. V. Krivorotova, E. M. Baryshevab, A. V. Garabadzhiuc

a Research Institute of Hygiene, Occupational Pathology and Human Ecology, Leningrad region, Russian Federation
b N.N. Blokhin National Medical Research Center of Oncology, Moscow, Russian Federation
c St. Petersburg State Institute of Technology (Technical University), St. Petersburg, Russian Federation

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.

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

Language: English

DOI: 10.1016/j.mencom.2023.06.030



© Steklov Math. Inst. of RAS, 2025