Background: Heterocyclic system is a common structure feature of widely used drugs
such as anticancer, anticonvulsant, antieplipeptic, and antiparastic agents.
Methods: Structure-based drug design and Glide docking studies were employed to rationalize
the toxicity of a new series of thiosemicarbazone-based indole derivatives against human colon
carcinoma (HCT116) cell line.
Results: Glide docking studies showed that the verified compounds fit PI3Kα kinase catalytic site
and form H-bonding with K802, Y836, V851, S854, Q859, S919, and D933. The pharmacophore
modeling of PI3Kα active inhibitors displayed that verified compounds matched four out of five
functionalities of PI3Kα inhibitors.
Conclusion: Our findings suggest that further optimization of the core structure of this series would
be beneficial for colon cancer treatment.