918340-62-2Relevant academic research and scientific papers
FEP-guided selection of bicyclic heterocycles in lead optimization for non-nucleoside inhibitors of HIV-1 reverse transcriptase
Kim, Joseph T.,Hamilton, Andrew D.,Bailey, Christopher M.,Domoal, Robert A.,Wang, Ligong,Anderson, Karen S.,Jorgensen, William L.
, p. 15372 - 15373 (2006)
Monte Carlo simulations using free energy perturbation theory have been used to guide the selection of bicyclic heterocycles in the lead optimization of non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs). Good correlation is found between predicted and observed activities. Six compounds are reported with EC50 values below 20 nM for protection of human MT-2 cells against the cytopathogenicity of HIV-1. Striking variation in activity is found and analyzed for an isomeric pyrrolopyrimidine and pyrrolopyrazine pair. Copyright
