Search results for " energy-based pharmacophore virtual screening"

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Synthesis and biological activities of a new class of heat shock protein 90 inhibitors, designed by energy-based pharmacophore virtual screening

2013

The design through energy-based pharmacophore virtual screening has led to aminocyanopyridine derivatives as efficacious new inhibitors of Hsp90. The synthesized compounds showed a good affinity for the Hsp90 ATP binding site in the competitive binding assay. Moreover, they showed an excellent antiproliferative activity against a large number of human tumor cell lines. Further biological studies on the derivative with the higher EC50 confirmed its specific influence on the cellular pathways involving Hsp90.

AminopyridinesInhibitory Concentration 50Structure-Activity RelationshipUser-Computer InterfaceHeat shock proteinCell Line TumorSettore BIO/10 - BiochimicaDrug DiscoveryHumansHSP90 Heat-Shock ProteinsBinding siteVirtual screeningheat shock protein 90 inhibitors energy-based pharmacophore virtual screening cell cycle antiproliferative activitybiologyChemistryHsp90Combinatorial chemistrySettore CHIM/08 - Chimica FarmaceuticaHuman tumorMolecular Docking SimulationCell cultureDrug DesignEnergy basedbiology.proteinMolecular MedicinePharmacophoreDrug Screening Assays Antitumor
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