Rational design and synthesis of new PARP1 inhibitors

Rational design and synthesis of new PARP1 inhibitors

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...

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Veröffentlicht in:Mendeleev communications 2012-01, Vol.22 (1), p.15-17
Hauptverfasser: Romashov, Leonid V., Zeifman, Alexey A., Zakharenko, Alexandra L., Novikov, Fedor N., Stroilov, Viktor S., Stroganov, Oleg V., Chilov, Germes G., Khodyreva, Svetlana N., Lavrik, Olga I., Titov, Ilya Yu, Svitan’ko, Igor V.
Format: Artikel
Sprache:eng
Schlagworte:
Binding
Correlation
Derivatives
Displacement
Hydrogen bonds
Inhibitors
Simulation
Synthesis
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Zusammenfassung: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.
ISSN:0959-9436
DOI:10.1016/j.mencom.2012.01.005