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ЖУРНАЛЫ // Mendeleev Communications // Архив

Mendeleev Commun., 2012, том 22, выпуск 1, страницы 15–17 (Mi mendc2721)

Эта публикация цитируется в 12 статьях

Rational design and synthesis of new PARP1 inhibitors

L. V. Romashova, A. A. Zeifmanb, A. L. Zakharenkoc, F. N. Novikovb, V. S. Stroylovb, O. V. Stroganovb, G. G. Chilovb, S. N. Khodyrevac, O. I. Lavrikc, I. Yu. Titovab, I. Svitankoab

a Higher Chemical College of the Russian Academy of Sciences, D.I. Mendeleev University of Chemical Technology of Russia, Moscow, Russian Federation
b N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation
c Institute of Chemical Biology and Fundamental Medicine, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russian Federation

Аннотация: A preliminary simulation of bioactive compounds followed by their synthesis have been carried out: a set of new fragment PARP1 inhibitors – 3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one derivatives – have been obtained. Molecular simulation has shown that binding is characterized by correlated hydrogen bonds with PARP1 and displacement of the highly-conservative water molecule by a polar group.

Язык публикации: английский

DOI: 10.1016/j.mencom.2012.01.005



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