Insight into selective mechanism of class of I-BRD9 inhibitors toward BRD9 based on molecular dynamics simulations.

@article{Su2019InsightIS,
  title={Insight into selective mechanism of class of I-BRD9 inhibitors toward BRD9 based on molecular dynamics simulations.},
  author={Jing Su and Xinguo Liu and Shaolong Zhang and Fangfang Yan and Qinggang Zhang and Jianzhong Chen},
  journal={Chemical biology & drug design},
  year={2019},
  volume={93 2},
  pages={
          163-176
        }
}
Recently, bromodomain-containing protein 9 (BRD9), 7 (BRD7), and 4 (BRD4) have been potential targets of anticancer drug design. Molecular dynamic simulations followed by molecular mechanics Poisson-Boltzmann surface area calculation were performed to study the selective mechanism of I-BRD9 inhibitor H1B and its derivatives N1D, TVU, and 5V2 toward BRD9 and BRD4. The rank of our calculated binding free energies agrees with that of the experimental data. The results show that binding free energy… CONTINUE READING

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