In silico Molecular Docking Analysis of Imatinib to Target the Marker Proteins of Breast Cancer
V. Senthil Kumar
Immunology Laboratory, Department of Pharmacy, Annamalai University, Annamalai Nagar-608002, Tamil Nadu, India.
T. V. Ajay Kumar
Azidus Laboratories Ltd., Rathinamangalam, Vandalur, Chennai-600048, Tamil Nadu, India.
V. Parthasarathy *
Immunology Laboratory, Department of Pharmacy, Annamalai University, Annamalai Nagar-608002, Tamil Nadu, India.
*Author to whom correspondence should be addressed.
Abstract
Cancer is an uncontrolled over growth of abnormal cells elsewhere in the body. It is the second leading cause of death globally due to non communicable disease. Among the various types of cancers, the incidence of breast cancer is next to lung cancer. The most commonly used drugs to treat breast cancer are namely, Anastrozole, Arimidex, Letrozol, Imatinib, Tamoxifen, Raloxifene, Toremifene and so on. The hope is to establish the specificity of the drug Imatinib towards the selective potential breast cancers such as mammalian target of rapamycin, (mTOR), human epidermal growth factor receptor 2 (HER2), estrogen receptor (ER), poly (ADP-Ribose) polymerase (PARP) and phosphoprotein 53 (p53). To identify the promising target, the Schrodinger software was utilized for the study. The study helped to evaluate the pharmacokinetic properties and binding efficiency of Imatinib towards the breast cancer proteins. The results of study showed that the Imatinib exhibited better binding affinities to mTOR and HER2 as compared to ER, PARP and P53 proteins. The present study will be more useful to rationalize the anticancer therapy based on the expression levels of the target protein in the cancer microenvironment.
Keywords: Cancer, breast cancer, molecular docking, schrodinger, in silico, imatinib, binding affinities, ADME