Binding modes of diketo-acid inhibitors of HIV-1 integrase: A comparative molecular dynamics simulation study

@inproceedings{Huang2011BindingMO,
  title={Binding modes of diketo-acid inhibitors of HIV-1 integrase: A comparative molecular dynamics simulation study},
  author={Meilan Huang and Guy H. Grant and W. Graham Richards},
  booktitle={Journal of molecular graphics & modelling},
  year={2011}
}
HIV-1 integrase (IN) has become an attractive target since drug resistance against HIV-1 reverse transcriptase (RT) and protease (PR) has appeared. Diketo acid (DKA) inhibitors are potent and selective inhibitors of HIV-1 IN: however the action mechanism is not well understood. Here, to study the inhibition mechanism of DKAs we performed 10 ns comparative molecular dynamics simulations on HIV-1 IN bound with three most representative DKA inhibitors: Shionogi inhibitor, S-1360 and two Merck… CONTINUE READING

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