2. Academic Validation
  3. Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives

Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives

  • Bioorg Med Chem Lett. 2010 Apr 15;20(8):2485-8. doi: 10.1016/j.bmcl.2010.03.006.
Cheryl S Leung 1,  Jacob G Zeevaart,  Robert A Domaoal,  Mariela Bollini,  Vinay V Thakur,  Krasimir A Spasov,  Karen S Anderson,  William L Jorgensen
Affiliations

Affiliation

  • 1 Department of Chemistry, Yale University, New Haven, CT 06520, USA.
PMID: 20304641 DOI: 10.1016/j.bmcl.2010.03.006
Abstract

Design of non-nucleoside inhibitors of HIV-1 Reverse Transcriptase is being pursued with the assistance of free energy perturbation (FEP) calculations to predict relative free energies of binding. Extension of azole-containing inhibitors into an 'eastern' channel between Phe227 and Pro236 has led to the discovery of potent and structurally novel derivatives.

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