Design, Molecular Docking, Synthesis and Antiproliferative Evaluation of New 5-Aminoisatin Derivatives

Two series of compounds derived from 5-aminoisatin were synthesized, Schiff bases IIa-c and ureido derivatives of 5-aminoisatin Schiff bases IIIa-c& IVa-c.The proposed compounds were successfully synthesized and purified; they were characterized and identified using: melting point, IR spectroscopy, 1H-NMR and13C-NMR; The in vitro cytotoxic activity of these novel compounds was tested and molecular docking-based in silico tyrosine kinase selectivity via GOLD Suite (v.5.7.1); Our docking results and the experimental data (In vitro study) are in good accord since the compound IIIa shows the highest docking result and at the same time showing a promising cytotoxic activity among the tested compounds when tested against (A549) cancer cell lines by the MTT assay in comparison with erlotinib. Additionally, ADME studies were conducted to determine which of them are candidates for oral administration, as well as their absorption location, bioavailability, topological polar surface area, and drug-likeness.