In Silico, Study of Flavonoids and their potential application as Anti-Cancer Agents

Flavonoids represent an unlimited source of compounds with anti-tumor and immune-stimulating properties, and their intake has been shown to reduce the risk of breast cancer. Flavonoids are the important contributors to cancer prevention, due to their interaction with Cytochrome P450 family enzymes. The present study was concerned with docking of flavonoid derivatives and their application as anti cancer agents in order to get effective drug like molecule from selective six derivatives of flavonoid compounds through the chemo-informatics approach. The flavonoid ligands used in the present study got docked onto the predicted protein template, Crystal structure of human placental aromatase complexed with breast cancer drug exemestane (3S7S), With varying docking energy from -1.409863e+o1 to -9.391901e+01. Based on docking scores, the molecular property and bioactivity score of the compounds, it is possible to conclude that the flavonoid ligands, [3- (3, 4-dihydroxyphenyl) -6, 8-dihydroxy-2, 3-dihydro-4H-chromen-4) -one] and [2- (2, 4-dihydroxyphenyl) -5, 7-dihydroxy-2, 3-dihydro-4H-chromen-4-one] showed best docking scores, best molecular properties and bioactivity hence it can be considered to have best antitumor activity.