MOLECULAR DOCKING AND DESIGN STUDY FOR ANTICANCER ACTIVITY OF FLAVONOID DERIVATIVES AGAINST BREAST CANCER

Abstract

Flavonoids are a class of natural polyphenolic compounds found in many plants such as vegetables, fruits, flowers and tea. Several biological, pharmaceutical and medicinal activities are already reported forthese natural products including anti-inflammatory, anti-carcinogenic, anti-mutagenic and anti-oxidative properties. In this work, a total of 15 flavonoids derivatives were docked inside ER-α receptor crystal structure to predict the docking affinity of each derivative. Molecular modeling study was performed and the highest eighteen novel flavonoids derivatives were selected as hit drugswith docking score range (-13.847 to -12.466) kcal/mol. In addition, ADME properties,calculation and molecular dynamic studies were perform to evaluate the pharmacological profile of the new hit drugs.