Exploring novel derivatives of isatin-based Schiff bases as multi-target agents: design, synthesis,<i>in vitro</i>biological evaluation, and<i>in silico</i>ADMET analysis with molecular modeling simulations
Ashraf S. Hassan, Nesrin M. Morsy, Wael M. Aboulthana, Ahmed Ragab
Abstract
ADMET properties were predicted, and their probability was recorded. Finally, molecular docking simulations were performed inside α-amylase and acetylcholinesterase enzymes.
Topics & Concepts
IsatinChemistryIn silicoArylDiclofenac SodiumDPPHHOMO/LUMODocking (animal)ABTSAntioxidantCombinatorial chemistryGallic acidIn vitroStereochemistryOrganic chemistryBiochemistryMoleculeChromatographyNursingGeneMedicineAlkylClick Chemistry and ApplicationsSynthesis and biological activitySynthesis and Characterization of Heterocyclic Compounds