V. V. Abzianidze, V. V. Kadochnikov, D. S. Suponina, N. V. Skvortsov, P. P. Beltyukov, V. N. Babakov, D. V. Krivorotov, E. M. Barysheva, A. V. Garabadzhiu, “X-ray structure and <i>in silico</i> molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades”, Mendeleev Commun., 2023, Volume 33, Issue 4,Pages <nobr>534

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. Abzianidze^a, V. V. Kadochnikov^a, D. S. Suponina^a, N. V. Skvortsov^a, P. P. Beltyukov^a, V. N. Babakov^a, D. V. Krivorotov^a, E. M. Barysheva^b, A. V. Garabadzhiu^c

^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

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