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QSAR modeling, molecular docking, ADMET prediction and molecular dynamics simulations of some 6-arylquinazolin-4-amine derivatives as DYRK1A inhibitors

Saida Khamouli, Salah Belaıdı, Mohamed Bakhouch, Samir Chtita, Md Amiruddin Hashmi, Faizan Abul Qais

2022Journal of Molecular Structure24 citationsDOI

Topics & Concepts

ChemistryQuantitative structure–activity relationshipDYRK1AMolecular dynamicsIn silicoHydrogen bondDocking (animal)AutoDockStereochemistryMolecular modelAmine gas treatingComputational chemistryKinaseMoleculeBiochemistryOrganic chemistryGeneMedicineNursingComputational Drug Discovery MethodsATP Synthase and ATPases ResearchBioinformatics and Genomic Networks
QSAR modeling, molecular docking, ADMET prediction and molecular dynamics simulations of some 6-arylquinazolin-4-amine derivatives as DYRK1A inhibitors | Litcius