Design, synthesis, and biological evaluation with molecular dynamics study of novel pyrazolo[3,4-<i>d</i>]pyrimidine derivatives as anti-cancer agents
Rania M. Shaban, Nermin Samir, Yassin M. Nissan, Khaled A. M. Abouzid
Abstract
between 1.17 and 18.40 μM. On the other hand, molecular docking and dynamics studies were performed to predict the binding mode of the newly synthesized compounds in the FLT3 binding domain. Finally, through a predictive kinetic study, several ADME descriptors were calculated.
Topics & Concepts
ADMEAcetamidePyrimidineChemistryPharmacophoreStereochemistryDocking (animal)PiperazineQuantitative structure–activity relationshipCytotoxicityCombinatorial chemistryBiochemistryIn vitroOrganic chemistryNursingMedicineSynthesis and biological activitySynthesis and Biological EvaluationCancer therapeutics and mechanisms