唑类作为HIV-1逆转录酶非核苷抑制剂的东部延伸；氰基替代物。
Eastern extension of azoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase; cyano group alternatives.
作者信息
Leung Cheryl S, Zeevaart Jacob G, Domaoal Robert A, Bollini Mariela, Thakur Vinay V, Spasov Krasimir A, Anderson Karen S, Jorgensen William L
机构信息
Department of Chemistry, Yale University, New Haven, CT 06520, USA.
出版信息
Bioorg Med Chem Lett. 2010 Apr 15;20(8):2485-8. doi: 10.1016/j.bmcl.2010.03.006. Epub 2010 Mar 4.
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.
摘要
在自由能微扰（FEP）计算的辅助下，正在开展针对HIV-1逆转录酶的非核苷抑制剂的设计，以预测结合的相对自由能。将含唑类抑制剂延伸至Phe227和Pro236之间的“东部”通道，已导致发现了强效且结构新颖的衍生物。
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