Intern.Conference "Molecular Complexity in Modern Chemistry" (MCMC-2014) Moscow, Sept. 13 - 19, 2014
SUPRAMOLECULAR INTERA...
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German caffeine-abstract mcmc2014

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caffeine structure and properties

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German caffeine-abstract mcmc2014

  1. 1. Intern.Conference "Molecular Complexity in Modern Chemistry" (MCMC-2014) Moscow, Sept. 13 - 19, 2014 SUPRAMOLECULAR INTERACTION OF CAFFEINE MOLECULES WITH EACH OTHER, WATER MOLECULES AND OXYGEN ATOMS OF TETRAOXIDOANIONS IN THE NEW COMPOUND COBALT HEXAHYDRATE DIPERRHENATE CAFFEINE K.E. German1 , M.S. Grigoriev1 , G.V. Kolesnikov2 , Yu.A. Ustynyuk2 , O.I. Slyusar3 , Ya.A. Obruchnikova3 , O.S. Kryzhovets3 , M.N. Glazkova3 1 - 1 - A.N. Frumkin Institute of Physical Chemistry and Electrochemistry RAS 31, Leninsky prospekt, Moscow, 119071, Russia. 2 – Medical Institute REAVIZ, Krasnobogatyrskaya str. 2, Moscow, Russia 2 - Lomonosov Moscow State University, Leninskie gory , 1, Moscow - Russia 3 - Medical Institute REAVIZ, Krasnobogatyrskaya str. 2, Moscow, Russia guerman_k@mail.ru Recently the antitumor and radiosensitizing drugs being caffeine derivatives that penetrate easily through blood brain barrier have been developed [1]. They are effective with radiation and chemotherapy treatment for cases of brain tumors. Results of these studies has shown the caffeine derivatives as perspective source for receiving therapeutic agents to be used in a combined therapy for primary and metastatic brain tumors. Anyhow the mechanism of caffeine interaction was not clear. To provide the proper understanding of caffeine action the precise structural data are necessary. To increase the accuracy of the structural date and to simulate the interaction of caffeine with tetraoxidoanion and hydration water molecules the synthesis of caffeine cobalt hexahydrate perrhenate was carried out from saturated water solutions and the single crystal thus obtained were subjected to X-ray structural study at Bruker KAPPA APEX II diffractometer. Supramolecular interactions of caffeine molecules with each other, water molecules and oxygen atoms of tetraoxidoanions as in a new compound of Co(H2O)6[ReO4]2 . caffeine are analyzed in these study through comparison of the new precise structural data with quantum chemical analyses. The reasons for alterable orientation of caffeine molecules to each other and for the H-bonds network formation has been evaluated. 1. Vartanyan L.P., Kolesova M.B., Gornaeva G.F., Pustovalov Yu.I. Caffeine derivatives — perspective method of the search for anticancer and radiomodifying drugs in combined therapy for malignant brain tumors // Psychopharmacol. Biol. Narcol. — 2005. — Vol. 5, N 4. — P. 1093–1095. Central Research Institute of Roentgenology and Radiology, Saint Petersburg.

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