Screening of 1,3,4-Thiadiazole Derivatives by in silico Molecular Docking to Target Estrogen Receptor for Breast Cancer

Abstract

Estrogen receptor plays a key role in physiological functions and is activated by estrogens. Breast cancer is the leading cancer among women all over the world. The molecular docking research began with the use of Schrödinger software to find the lead molecule from the 1,3,4-thiadiazole derivatives. Also, ADME drug-likeness properties were predicted to find a suitable lead candidate. Out of fifty 1,3,4-thiadiazole derivatives, TOH62 and TF62 showed the highest binding energies, and gscores are-9.36 and-8.85 kcal/mol, respectively. These results proved that the phenolic OH has a certain role in the binding with the targeted protein and is responsible for the activity. In the near future, we are willing to do the in-vitro and in-vivo anti-breast cancer evaluation of these compounds.