薬剤学および薬物送達研究ジャーナル

A QSAR and Docking Study of Selective Estrogen Receptor Modulators (SERMs)

Atefeh Hajiagha Bozorgi and Samaneh Kakhki

In recent years, SERMs have gained great attention due to increased breast cancer incidence. So, understanding how they bind to the estrogen receptor is of great importance. On the other hand, inhibition of breast cancer cells isn’t the same for all of these molecules. Understanding how they inhibit cancer cells helps in designing new inhibitors. Here, we developed a QSAR model for the inhibitory activity of MCF-7 cells. The data set had 159 structurally diverse molecules and the obtained model was validated by predicting inhibition of 39 compounds as external set. Developed model has high predictive power characterized by R and R2 values 0.87 and 0.76 respectively. Docking study was also performed to obtain the best conformation that can bind to the receptor. Comparison of these results shows that the essentials for inhibitory activity and binding to the receptor have a little difference.