Molecular docking studies of novel drugbound to main protein (Tubulin beta chain) in Breast cancer

Introduction: Breast cancer (BC) is one of the most controversialcancers to treat, accounting for many cancer-related deaths.Cancer begins when cells grow uncontrollably. Breast cancercells usually form a tumor, which is usually seen on X-rays.Protein (Tubulin beta chain/۶E۷B), is a promising target forthe treatment of metastatic or locally advanced breast cancerthrough its interaction with tubulin. This study aims to inhibitthe cancer tumor with the FDA-approved protein anticancerdrugs Ixabepilone and Vinorelbine.Methods: This is a descriptive-analytic research project.PubChem and protein data bank (PDB) were used to obtain thetertiary structure of (Tubulin beta chain) as well as the drug'scompounds from DrugBank. Molecular docking was screenedusing iGEMDOCK, version ۲.۱, with docking accuracy settings(GA parameters): population size ۳۰۰, generations ۷۰, and thenumber of solutions ۳ the calculated ligand receptor (protein)interaction energy is represented by docking scores (DOS). Asa result, more negative scores indicate a stronger binding tendency.Results: The binding of (Tubulin beta chain/۶E۷B) proteinto two selected drugs was investigated. Anticancer drugs areIxabepilone and Vinorelbine. Ixabepilone has the best DOS(-۱۰۳.۰۸) compared to Vinorelbine, and Vinorelbine has theDOS (-۱۰۰.۷). The best-screened ligand of ۶E۷B (Tubulin betachain) protein (InChI Key) was identified as the most effective.InChI Key: FABUFPQFXZVHFB-PVYNADRNSA-N Conclusion: The findings revealed that one of the two drugsselected for the study can be a potent inhibitor of breast cancer.Among them, the protein Tubulin beta chain (۶E۷B) derivativemay be the more effective for the treatment of the disease.Based on the findings. It is recommended that in_vitro and in_vivo studies be carried out to determine the efficacy of this drugagainst breast cancer disease.

کلیدواژه ها:

Ixabepilone ، Vinorelbine ، Molecular Docking ، AnticancerDrugs ، Breast cancer