Molecular docking studies of Vinca alkaloid derivatives on Tubulin

Abstract

Both microtubule destabilizer and stabilizer agents are important molecules in anticancer therapy. In particular, vinblastine is one of several tubulin-targeting vinca alkaloids that have been responsible for many chemotherapeutic successes since their introduction in the clinic as anti-tumour drugs. In this paper, three vinca alkaloid derivatives from 3’-cyanoanhydrovinblastine 5 with good cytotoxic activity on the KB cell line were docked with the tubulin protein model using Autodock and Patchdock softwares. Cytotoxicity assay revealed that compound 7 has the strongest cytotoxic activity which correlates well with its best docking score, lowest binding energy and best binding affinity with tubulinprotein in our docking simulations.