Virtual screening of HIV-1 protease inhibitors against human cytomegalovirus protease using docking and molecular dynamics.

@article{Jenwitheesuk2005VirtualSO,
  title={Virtual screening of HIV-1 protease inhibitors against human cytomegalovirus protease using docking and molecular dynamics.},
  author={Ekachai Jenwitheesuk and Ram Samudrala},
  journal={AIDS},
  year={2005},
  volume={19 5},
  pages={529-31}
}
The clearance of cytomegalovirus viraemia in HIV-1-infected patients may partly result from the inhibition of cytomegalovirus protease by HIV-1 protease inhibitors contained in highly active antiretroviral therapy. We used a computational method to calculate the binding affinity of six HIV-1 protease inhibitors to cytomegalovirus protease based on its X-ray crystallography structure. The calculations showed that amprenavir and indinavir occupy the substrate-binding site of the cytomegalovirus… CONTINUE READING
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