In Silico Docking Studies of Selected Flavonoids - Natural Healing Agents against Breast Cancer

Background: Breast cancer is the serious health concern in India causing the highest mortality rate in
females, which occurs due to uncontrolled cell division and can be metastasize to other parts of the human
body. Interactions with estrogen receptor (ER) alpha are mainly responsible for the malignant tumors with
regulation of the transcription of various genes as a transcription factor. Most of the drugs currently used for
the breast cancer treatment produce various side effects and hence we focused on natural compounds which
do not exhibit any toxic effect against normal human cells. Materials and Methods: Structure of human ER
was retrieved from the Protein Data Bank and the structures of flavonoid compounds have been collected from
PubChem database. Molecular docking and drug likeness studies were performed for those natural compounds
to evaluate and analyze the anti-breast cancer activity. Results: Finally two compounds satisfying the Lipinski’s
rule of five were reported. The two compounds also exhibited highest binding affinity with human ER greater
than 10.5 Kcal/mol. Conclusions: The results of this study can be implemented in the drug designing pipeline.