Evaluation of Di-2-pyridyl ketone 4-cyclohexyl-4-methyl-3-thiosemicarbazone (DpC) as a novel chemical to treat breast cancer, targeting multiple proteins- An in-silico study

Abstract

Breast cancer is leading cause of cancer related deaths in women. Radiotherapy, chemotherapy and hormonal therapy are widely used methods for treatment of cancer however due to several limitations leads to higher rate of relapse. In-Silico analysis was carried out to check the binding efficiency of the drug DpC with seven different intracellular proteins that are involved in breast cancer development and progression. These In-Silico methods not only help in the analysis of binding affinities of the ligand with proteins but also help in preliminary steps to screen the efficiency of drugs before proceeding with wet-lab validation in-vivo and in-vitro. This also reduces laboratory-scale efforts. Moreover, it also aids in minimalizing failures at the laboratory level. In all the selected target proteins majority of them were seen to be associated with downstream signaling and activation of the FOXM1 transcription factor that leads to activation of many cancer-promoting genes. As mutations affect the binding of drug so first time SNPs have been studied to determine most pathogenic and cancer-causing mutations in FOXM1.