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 infemales, which occurs due to uncontrolled cell division and can be metastasize to other parts of the humanbody. Interactions with estrogen receptor (ER) alpha are mainly responsible for the malignant tumors withregulation of the transcription of various genes as a transcription factor. Most of the drugs currently used forthe breast cancer treatment produce various side effects and hence we focused on natural compounds whichdo not exhibit any toxic effect against normal human cells. Materials and
Methods: Structure of human ERwas retrieved from the Protein Data Bank and the structures of flavonoid compounds have been collected fromPubChem database. Molecular docking and drug likeness studies were performed for those natural compoundsto evaluate and analyze the anti-breast cancer activity.
Results: Finally two compounds satisfying the Lipinski’srule of five were reported. The two compounds also exhibited highest binding affinity with human ER greaterthan 10.5 Kcal/mol.
Conclusions: The results of this study can be implemented in the drug designing pipeline.