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.
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DOI:
10.1016/j.bmcl.2010.03.006
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发表时间:
2010-04-15
影响因子:
2.7
通讯作者:
Jorgensen, William L.
Jorgensen, William L.
中科院分区:
医学4区
文献类型:
--
作者:
Leung, Cheryl S.;Zeevaart, Jacob G.;Domaoal, Robert A.;Bollini, Mariela;Thakur, Vinay V.;Spasov, Krasimir A.;Anderson, Karen S.;Jorgensen, William L.

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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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