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Information × Registration Number 0216U005935, 0111U009944 , R & D reports Title Developing new ways for obtaining geterokondensed systems and directed synthesis of anti-tumor compounds popup.stage_title Head Popov Anatoly Fedorovich, Доктор хімічних наук Registration Date 23-03-2016 Organization LM.Litvinenko Institute of Physical Organic and Coal Chemistry popup.description2 The object of study - heteroannulated 2,3 and 1,2-benzodiazepines diazepines, pyrazolo [3,4-c] isoquinolines. The goal of work - development of methods of synthesis of 2,3-benzodiazepine geterokondensovanih and 1,2-benzodiazepine, bioactivity studies pyrazolo [3,4-c] isoquinolines in silico. Research methods - methods of organic synthesis, mass and NMR spectroscopy, X-ray analysis, docking, QSAR. Was deeveloped preparative synthesis of thieno [3 ', 2': 4,5] thieno [2,3-c] pyridine derivatives by cyclization of appropriate getarylethylamines and acetic acids. The synthesis of [3 ', 2': 4,5] thieno [2,3-c] pyridine was optimised, a new type of catalysts proposed in Pictet-Spengler reaction that allows the necessary getarylpyridine synthesize with high yields and purity. A general way for constructing derivatives [3 ', 2': 4,5] thieno [2,3-c] pyridine-5 (6H) -onov developed. A novel convenient method for synthesis of [1,2,4] triazolo [4.3-c] [2.3] benzodiazepine and benzothieno [3.2 e] [1,2,4] triazolo [4,3 b] [ 1,2] diazepines created. Designed universal preparative method for the synthesis of 3-acyl-4-phenacylpyrroles, and via them - salts pyrrolo [3, -c] pyrylium, pyrrolo [3,4-c] pyridine and pyrrolo [3,4-d] [1,2] diazepin -1 (2H) ones were synthesed. A method of creating a continuous series of calculations of docking site-independent methods (HEX program) to tightly site-bound (AUTODOCK program) with overlapping fields of application approaches. It is shown that samples of molecular biological data of medium size, there is a statistically significant probability of detection of the method of docking the binding sites predicted by biological data. It is shown that even without the consensus model at a sufficient set of data possible to create an effective classification model specific activity of test compounds, ie adequate evaluation of the interaction energy. phase results can be used in the preparative chemistry of heterocyclic compounds, for the synthesis of biologically active compounds, development of new drugs. Product Description popup.authors Богдан Н.М. Богза С.Л. Бондаренко О.В. Бородкін Я.С. Гресько С.В. Коваль Т.С. Матвієнко А.Г. Родигін М.Ю. Смирнова О.В. Суйков С.Ю. Толкунов В.С. Толкунов С.В. Хижан О.І. popup.nrat_date 2020-04-02 Close