In-silico protein-ligand docking studies against the estrogen protein of breast cancer using pharmacophore based virtual screening approaches.

Abstract

Breast cancer in woman is the most common cancer and in 2018 there were around 2 million new cases recorded. The maximum rate of breast cancer is reported in Belgium followed by Luxembourg. It is the second most general cancer, Lung cancer being the first. If the cancer tumor is located only in the breast, the survival rate would be 99%. If the tumor has wide to lymph nodes around the survival rate would be 85% and if the tumor had extend to distant parts, the survival rate would come down to 27%. Mammary gland is an important organ in mammals which has potential function to secrete, synthesize and deliver milk to the infants for nourishment, improvement and protection. Generally, cancer is named after the body part in which it originated; thus, breast cancer refers to the erratic development and proliferation of cells that originate in the breast tissue (7). There are some kinds of tumors that may grow within various areas of the breast. Most tumors are the outcome of benign (non-cancerous) alters within the breast. The estrogen receptors (ER) in ordinary and diseased states are significant for the improvement of relevant therapeutic strategies. Two main forms of ER exist, ERα and ERβ, which are encoded by separate genes. Estrogens play a central role in breast cancer improvement with ERα status being the mainly significant predictor of breast cancer prognosis. The potent lead molecule binding mode, residue-interaction patterns and docking energy were examined by molecular docking and binding free energy studies. The lead compounds and 3ERT complex structural stability and dynamic behavior were monitored by molecular dynamics analysis. The drug-likeness properties of lead compounds were predicted ADME analysis.