Abstract
A new series of isatin hybrids (
5a–5g
) were designed, synthesized, and characterized spectroscopically. The synthesized compounds were evaluated for their cytotoxic activity against human breast cancer cell line (MCF-7) by
in vitro
MTT assay. Amongst the tested compounds,
5e
bearing benzyl moiety at N
4
piperazine was found to be the most active with a promising IC
50
value (12.47 μM). Moreover, the active compounds
5e
and
5g
were subjected to antitumor evaluation
in vivo
against Dalton’s ascitic lymphoma (DAL) cell line and the results suggested that the most active compound
5e
can normalize the blood picture in comparison to the standard drug.
In-silico
molecular docking study using the crystal structure of Hsp90 protein described the role of significant protein–ligand interactions and revealed more insights into the binding mode. The drug-likeliness of the compounds was predicted based on the Lipinski’s rule of five and pharmacokinetic ADME parameters. Hence, the synthesized isatin hybrids can be used as new starting point anticancer lead compounds demonstrating drug-like properties, which can be explored further for anticancer drug discovery.