Insight into the structural determinants of imidazole scaffold-based derivatives as p38 MAP kinase inhibitors by computational explorations.

@article{Huang2012InsightIT,
  title={Insight into the structural determinants of imidazole scaffold-based derivatives as p38 MAP kinase inhibitors by computational explorations.},
  author={Cailiang Huang and Yan Li and Huimin Ren and J Wang and L{\"u}cheng Shao and Songlin Zhang and Guangqiang Li and Li Yang},
  journal={Current medicinal chemistry},
  year={2012},
  volume={19 23},
  pages={
          4024-37
        }
}
P38 kinase plays a vital role in the inflammation mediated by tumor necrosis factor-α and interleukin-1β pathways, and thus the inhibitors of p38 kinase provide effective approach for the treatment of inflammatory diseases. Presently, a combined study of three-dimensional quantitative structure-activity relationship, molecular docking and molecular dynamics (MD) was undertaken to explore the structural insights of 174 2-thioimidazole compounds influencing the p38α inhibitory activities. Both… CONTINUE READING