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.
Document Type:
Article
Language: English
Citation:
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., 22:1 (2012), 15–17
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https://www.mathnet.ru/eng/mendc2721
https://www.mathnet.ru/eng/mendc/v22/i1/p15
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