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Molecular docking studies of Vinca alkaloid derivatives on Tubulin
Author(s) -
Quan Pham Minh,
Binh Vo Ngoc,
Ngan Vu Thi,
Trung Nguyen Tien,
Anh Ngo Quoc
Publication year - 2019
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201900087
Subject(s) - vinca , vinca alkaloid , vinblastine , autodock , alkaloid , tubulin , docking (animal) , cytotoxicity , chemistry , microtubule , pharmacology , stereochemistry , biochemistry , biology , in silico , medicine , in vitro , microbiology and biotechnology , chemotherapy , genetics , nursing , vincristine , cyclophosphamide , gene
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.