X-ray structure and in silico molecular docking of a natural phaeosphaeride A derivative for targets associated with kinase cascades |
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| Affiliation: | 1. Research Institute of Hygiene, Occupational Pathology and Human Ecology, 188663 Leningrad Region, Russian Federation;2. Research Institute of Carcinogenesis, N. N. Blokhin National Medical Research Center of Oncology, 115478 Moscow, Russian Federation;3. St. Petersburg State Institute of Technology (Technical University), 190013 St. Petersburg, Russian Federation;1. Department of Materials Science, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation;2. Department of Chemistry, M. V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation;1. M. V. Lomonosov Institute of Fine Chemical Technologies, MIREA - Russian Technological University, 119454 Moscow, Russian Federation;2. Peptide Chemistry Research Center, K. N. Toosi University of Technology, P.O. Box 15875-4416, Tehran, Iran;3. Medical Biology Research Center, Kermanshah University of Medical Sciences, P. O. Box 67155-1616, Kermanshah, Iran;4. St. Petersburg State University, 199034 St. Petersburg, Russian Federation;5. Immanuel Kant Baltic Federal University, 236016 Kaliningrad, Russian Federation;1. N. N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation;2. Department of Natural Sciences, National Research University –Novosibirsk State University, 630090 Novosibirsk, Russian Federation;3. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation;1. D. I. Mendeleev University of Chemical Technology of Russia, 125047 Moscow, Russian Federation;2. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 119334 Moscow, Russian Federation |
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| 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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| Keywords: | X-ray diffraction analysis oncology natural phaeosphaeride A inhibition of MDR1 kinase cascades |
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