Computational study of effectiveness of anti breast-cancer drugs

The good agreement of simulation data and experimental data suggested the possibility of large-scale screening using MD simulations to obtain strongly drug candidates for subsequent experimental testing. We are going to analyze long trajectories of MD to try to detect the conformation changes of ER LBD in complex with potential anti- breast cancer compounds to explore the mechanisms of ER dimerization and further the pharmaceutical mechanisms of drugs. In the process of studying the correlation of the results from a series of related molecules known to be active and specific to ER (tamoxifen, raloxifene and ICI 182,780), we can obtain conditions on the design of new drugs [14]. By employing energy minimization, strong candidates of anti- breast cancer drug could be obtained. This project is in collaboration with Prof. Martin Tenniswood from the Department of Biological Sciences at the University of Notre Dame. As an example we show in Figuere 2 the structure of the ER dimer and raloxifene ready for simulation.

Figure 2: ER and raloxifene.

0.4figs/ER.pdf