Nanosecond molecular dynamics simulations of Cdc25B and its complex with a 1,4-naphthoquinone inhibitor: implications for rational inhibitor design.

Cdc25 phosphatases have been considered as attractive drug targets for anticancer therapies due to the correlation of their overexpression with a wide variety of cancers. To gain insight into designing new potent inhibitors, we investigate the dynamic properties of Cdc25B and its complex with a 1,4-naphtoquinone inhibitor NSC 95397 by means of molecular… CONTINUE READING