Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2)

@article{GarcaNieto2000AutomatedDA,
  title={Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2)},
  author={Raquel Garc{\'i}a-Nieto and Carlos P{\'e}rez and Federico Gago},
  journal={Journal of computer-aided molecular design},
  year={2000},
  volume={14 2},
  pages={
          147-60
        }
}
Molecular models of the complex between the selective COX-2 inhibitor nimesulide and the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 have been built using a combination of homology modelling, conformational searching and automated docking techniques. The stability of the resulting complexes has been assessed by molecular dynamics simulations and interaction energy decomposition. It is found that nimesulide exploits the extra space made available by the replacement… CONTINUE READING

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