Aromatase inhibition using Juniperus procera phytochemical constituents: molecular docking study

Abstract

AbstractThe key step in the biosynthesis of estrogen is the enzyme activity of aromatase. Several malignancies, including breast cancer, have been linked to the initiation and progression of estrogen overexpression. Exemestane, Arimidex and Femara are the most common aromatase inhibitors used to treat hormone-dependent breast cancers. Drug resistance and side effects are commonly associated with these treatments. The purpose of this in silico study was to list the chemical compounds of Juniperus procera that have been published in scientific papers. The second goal was to evaluate the inhibitory activity of 124 phytochemicals of Juniperus procera compared to known aromatase inhibitors such as Exemestane, Arimidex and Femara. The 3D structure of aromatase (PDB id: 3s7s) employed for docking studies using AutoDock Tools as well as normal mode analysis studies utilizing the NMSim web server. Juniperolide, Kaurenoic acid and Isocupressic acid were identified as competitive aromatase inhibitors compared to FDA approved anti-cancer drugs, specifically Exemestane, Arimidex and Femara. The stability of the ligand–protein interface was studied to support the docking findings. To our knowledge, this is the first study that investigates the possible inhibition roles of some compounds of Juniperus procera on the aromatase enzyme.