3D-QSAR, molecular docking, and molecular dynamics analysis of dihydrodiazaindolone derivatives as PARP-1 inhibitors
Jing Zhao, Na Yu, Xuemin Zhao, Wenxuan Quan, Mao Shu
Topics & Concepts
Quantitative structure–activity relationshipMolecular dynamicsChemistrySteric effectsStereochemistryDocking (animal)Molecular modelPoly ADP ribose polymeraseADMEComputational chemistryDNABiochemistryNursingPolymeraseMedicineIn vitroPARP inhibition in cancer therapyIntegrated Circuits and Semiconductor Failure AnalysisPlant Genetic and Mutation Studies