Molecular Computing and Residual Binding Mode in ERα and bZIP Proteins from Homo Sapiens: An Insight into the Signal Transduction in Breast Cancer Metastasis

摘要

The most provoking reason for death in breast cancer patients is the metastasis of breast cancer. Accumulating documentation states that signal transduction in human breast cancers initiate in estrogen-dependent manner with the signaling of estrogen receptor α-subunit (ERα) and XBP-1 (bZIP-domain) proteins. So, molecular level insight into the signaling mechanism is indispensable for future pathological and therapeutic developments. Thus, this current study discloses the stable residual participation of the two crucial human proteins for enhancing the signaling mechanism in breast tumor malignancies. For this purpose, 3D homology models of the respective proteins were prepared after the satisfaction of their stereo-chemical features. The protein–protein interaction was studied and protein complex was energy optimized. Revelation from the stability calculating parameters, solvent accessibility areas and interaction probes led to the inference of the most stable optimized complex and its residual participation (exceptional contribution of polar charged residues) for metastasis progression in breast cancer cells.