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J Am Chem Soc. 2006 Dec 6;128(48):15372-3.

FEP-guided selection of bicyclic heterocycles in lead optimization for non-nucleoside inhibitors of HIV-1 reverse transcriptase.

Author information

1
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA.

Erratum in

  • J Am Chem Soc. 2007 Mar 14;129(10):3027. Domoal, Robert A [corrected to Domaoal, Robert A].

Abstract

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.

PMID:
17131993
DOI:
10.1021/ja066472g
[Indexed for MEDLINE]

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