Impact of Aromatase protein variants and drug interactions in breast cancer: a molecular docking approach

Abstract

Breast cancer is a frequently reported cancer in women all over the world. Several methods available to cure the breast cancer based on stage. This study focused on chemoprevention drugs of Aromatase, a potential target in breast cancer. Natural variants of Aromatase are very common; they have been collected and modeled, optimized the energy of mutated Aromatase protein. Reversible (Anastrozole) and irreversible (Exemestane) Aromatase inhibitors are selected and performed molecular docking studies of each drug against each variant to see the binding affinity impact on protein variant and drugs. In this comparative study, Anastrozole, a cumene derivative showed more binding affinity and Diethylstilbestrol showed weak binding affinity against among all drugs. The comparative molecular docking revealed that the binding affinity between drug and Aromatase protein variant is imprecise but fairly close; therefore the protein variants of Aromatase can be conceived to be equal for chemoprevention of breast cancer therapy.

Keywords::

• Aromatase
• CYP19A1
• protein variants
• mutations
• molecular docking
• Molegro Virtual Docker
• breast cancer
• chemoprevention

Acknowledgements

Venugopal Rao is thankful to the University Grants Commission, New Delhi, for their financial support of this work. Venugopal Rao and Aravind Setti are thankful to the Principal of St.Ann’s College for providing the facilities to carry out this work.

Declaration of interest

The authors report no conflicts of interest.