Interaction between epoxidised estradiol and fullerene (C₆₀): possible anticancer activity

Abstract

In this article, the antioxidant activity of fullerene is theoretically studied by applying the density functional theory (DFT) method in terms of its protective effects against the derivatives of estrone that constitute species known to exhibit carcinogenic activity. Several reactions involving fullerene C₆₀ in different possible reactive centres of estradiol and epoxidised estradiol were studied. Surprisingly, the ring that supports the epoxide group is able to react with fullerene by means of a 2+2 cycloaddition, forming a very stable compound. This new compound has the potential to avoid known reactions between the epoxidised molecule and DNA fragments causing the mutagenic process of breast cancer. Therefore, fullerene C₆₀ represents the possibility of a new agent for combating this disease.

Keywords:

• mutagenic process
• breast cancer
• fullerene complexes
• DFT calculations
• estradiol

Acknowledgements

The authors acknowledge Oralia L. Jiménez, Maria Teresa Vázquez and Naveicy Mar for technical help. L.P.M. also wishes to thank CONACYT for their financial support.