Comparative study of the binding affinity of natural compounds for the prevention and treatment of breast cancer using molecular docking

Introduction &Objectives: Considering the importance of induction of apoptosis in cancer, discovering an anti-cancer drugs able to induce apoptosis is one of the significant approaches in cancer treatment. Bioactive compounds such as vincristine and vinblastine (stopping the Microtubules formation by binding to the Tubulin protein) as well as Doxorubicin and Etoposide (inhibiting of Topoisomerase II) induce programmed death in breast cancer cells. The present insilico study compares the potential anticancer ability of compounds mentioned above.Materials & Methods: Firstly, the structures of Vincristine, Vinblastine, Etoposide and Doxorubicin compounds (with the access codes of DB00541, D00570, DB00773 and DB00997, respectively) were obtained from the Drugbank database. Afterwards, the pdb files of Tubuline (thr target of Vincristine and Vinblastine ligands) and Topoisomerase II (the target of Etoposide and Doxorubicine ligands) proteins with the access codes of 5J2T and 3QX3 were also prepared from Protein Data Bank database, respectively. Lastly, after considering the binding tendency of above-mentioned ligands with their targets done by AutoDockTools-1.5.6 software, the results were analysed.Results: According to the results of docking studies, Doxorubicin-topoisomerase II (-16/09 kcal/mol) and tubiline-Vincristine (-3/26 kcal/mol) complexes have the most negative binding energy compared to Etoposide-topoisomerase II ( -12/74 kcal/mol) and tubuline-Vinblastine (-2/57 kcal/mol) complexes. Therefore, they are more likely to bind to their target proteins.Conclusion: Finally, based on the results of docking studies and the comparison of findings, it can be concluded that among the investigated compounds, Doxoruicin and Vincristine would act more effectively in inducing the pathway of cell death and treatment of breast cancer.

کلیدواژه ها:

Breast Cancer ، Apoptosis ، Natural Product ، molecular Docking