One in eight women will be diagnosed with breast cancer in their lifetime, so the search for effective treatment is an urgent one. Fortunately, aromatase inhibitors provide a new approach for the discovery of breast cancer drugs. These compounds block the function of the enzyme aromatase, which prevents the production of estrogen and thus, stops the proliferation of breast cancer cells.

 

The purpose of this study is to utilize computer modeling to predict crucial interactions between heteroaryl-containing aromatase inhibitors and the active site of aromatase. Possible inhibitors were imported to the program GOLD, which was used to predict their binding affinity with aromatase. Then, the program MOE was used to visualize the bonding interactions of these molecules. After docking over sixty possible structures, MN-A148 was found to have the highest affinity with the enzyme. Selected compounds were tested by fluorescence enzyme inhibition assay and MN-A148 was confirmed to have the highest inhibition against aromatase.

 

Further research will involve the synthesis and bioassay for MN-A148 derivatives in an attempt to find improved drug candidates for breast cancer.