L. V. Romashov, A. A. Zeifman, A. L. Zakharenko, F. N. Novikov, V. S. Stroylov, O. V. Stroganov, G. G. Chilov, S. N. Khodyreva, O. I. Lavrik, I. Yu. Titov, I. Svitanko, “Rational design and synthesis of new PARP1 inhibitors”, Mendeleev Commun., 2012, Volume 22, Issue 1,Pages <nobr>15

This article is cited in 12 papers

Rational design and synthesis of new PARP1 inhibitors

L. V. Romashov^a, A. A. Zeifman^b, A. L. Zakharenko^c, F. N. Novikov^b, V. S. Stroylov^b, O. V. Stroganov^b, G. G. Chilov^b, S. N. Khodyreva^c, O. I. Lavrik^c, I. Yu. Titov^ab, I. Svitanko^ab

^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

Abstract: 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.

Language: English

DOI: 10.1016/j.mencom.2012.01.005