Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures.
Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures.
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DOI：
10.1021/ci900068k
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发表时间：
2009-05
影响因子：
5.6
通讯作者：
Jorgensen WL
中科院分区：
文献类型：
--
作者：
Nichols SE;Domaoal RA;Thakur VV;Tirado-Rives J;Anderson KS;Jorgensen WL
In order to discover non-nucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) that are effective against both wild-type (WT) virus and variants that encode the clinically troublesome Tyr181Cys (Y181C) RT mutation, virtual screening by docking was carried out using three RT structures and more than 2 million commercially available compounds. Two of the structures are for WT-virus with different conformations of Tyr181, while the third structure incorporates the Y181C modification. Eventually nine compounds were purchased and assayed. Three of the compounds show low-micromolar anti-viral activity towards either or both the wild-type and Y181C HIV-1 strains. The study illustrates a viable protocol to seek anti-HIV agents with enhanced resistance profiles.
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DOI：
10.1038/nsb0495-303
发表时间：
1995-04-01
期刊：
NATURE STRUCTURAL BIOLOGY
影响因子：
--
作者：
ESNOUF, R;REN, JS;STUART, D
通讯作者：
STUART, D
影响因子：
7.3
作者：
Hopkins, AL;Ren, JS;Stuart, DI
通讯作者：
Stuart, DI
影响因子：
56.9
作者：
HARADA, S;KOYANAGI, Y;YAMAMOTO, N
通讯作者：
YAMAMOTO, N
影响因子：
120.1
作者：
Flexner, Charles
通讯作者：
Flexner, Charles
影响因子：
2.7
作者：
Proudfoot, JR
通讯作者：
Proudfoot, JR