Molecular Docking Simulation Study of Novel Flavones and Flavonoids as Aromatase Inhibitors

Sabale Prafulla; Potey Lata

Abstract

Molecular Docking Simulation Study of Novel Flavones and Flavonoids as Aromatase Inhibitors

Author(s): Sabale Prafulla, Potey Lata

Breast cancer is the most common cancer in women after skin cancer. Breast cancer originates in the breast tissue, most commonly from the inner lining of milk ducts or the lobules that supply the ducts with milk. Breast cancerous cell also depends on estrogen for the growth and development like normal cell, which is called as ER^+Ve breast cancer. This study is focus on reduction of level of estrogen and it will be possible by inhibition of estrogen biosynthesis. Aromatase enzyme is essential for the estrogen biosynthesis. In this study, an attempt has been made to design the novel flavones and flavonoids targeting Leu477, Ser478 active binding site of an aromatase using (3EQM) PDB Id for the molecular docking simulations. Schrodinger docking programs was used to compare their suitability for the receptor. Interestingly, in the docking programs, the designed flavonoids have occupied the same binding pocket confirming the selection of active. We have identified a flavonoid which shows docking and Glide score comparatively much higher than those of already reported known inhibitors against aromatase. The protein-ligand complex with top-ranked flavonoid was synthesized by novel designed scheme. The results provide valuable information for structure-based drug design of aromatase inhibitors.

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