Molecular docking studies of Vinca alkaloid derivatives on Tubulin

Abstract

AbstractBoth 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.