Russian Journal of Biological Physics and Chemisrty Russian Journal of Biological Physics and Chemisrty АКТУАЛЬНЫЕ ВОПРОСЫ БИОЛОГИЧЕСКОЙ ФИЗИКИ И ХИМИИ 2499-9962 54365 Моделирование в биофизике Modelling in biophycis Моделирование в биофизике STRUCTURAL AND ENERGETIC ANALYSIS OF THE COMPLEXATION OF PLATINUM-CONTAINING BIOLOGICAL ACTIVE COMPOUNDS IN THE LIQUID PHASE СТРУКТУРНЫЙ И ЭНЕРГЕТИЧЕСКИЙ АНАЛИЗ КОМПЛЕКСООБРАЗОВАНИЯ ПЛАТИНОСОДЕРЖАЩИХ БИОЛОГИЧЕСКИ АКТИВНЫХ СОЕДИНЕНИЙ В ЖИДКОЙ ФАЗЕ Костюкова Л О Kostyukova L O lyudmilakostyukova@mail.ru Черноморское высшее военно-морское училище им. П.С. Нахимова ru Nakhimov Black Sea Highest Naval School ru 25 12 2018 25 12 2018 3 4 784 790 20 12 2018 20 12 2018 https://rusjbpc.ru/en/nauka/article/54365/view

Методами молекулярного моделирования проведен теоретический анализ комплексообразования антиопухолевого препарата цисплатина с биологически активным соединением фуллереном С60. В работе выполнены молекулярномеханические и квантовомеханические расчеты исследуемых соединений в свободном состоянии и в составе комплекса. Выяснена роль водного окружения в стабилизации данного комплекса. Вычислены вклады различных физических факторов в полную энергию связывания цисплатина с фуллереном С60. Установлено, что за стабилизацию комплекса ответственны главным образом взаимодействия.

A theoretical analysis of the complexation of anti-tumor drug cisplatin with a biologically active compound fullerene C60 was performed by molecular modeling methods. In present work a molecular mehanics and quantum-mechanical calculations of studying compounds in a free state and in the complex were made. The role of the water environment in the stabilization of complex was established. The contributions of various physical factors on the total energy of binding of cisplatin with fullerene C60 were calculated. It was found that the mainly hydrophobic interactions were responsible for the stabilization of the complex.

 фуллерен С60 цисплатин комплексообразование энергетический анализ водный раствор fullerene C60 cisplatin complexation energetic analysis aqueous solution

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