What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
作者： Agata Paneth , Wojciech Płonka , Piotr Paneth
DOI: 10.1007/S00894-017-3489-3
关键词: Allosteric regulation 、 Human immunodeficiency virus (HIV) 、 Quantitative structure–activity relationship 、 Computational biology 、 Chemistry 、 Molecular Docking Simulation 、 Reverse transcriptase 、 Docking (molecular)
摘要: Despite vigorous studies, effective nonnucleoside inhibitors of HIV-1 reverse transcriptase (NNRTIs) are still in demand, not only due to toxicity and detrimental side effects currently used drugs but also because the emergence multidrug-resistant viral strains. In this contribution, we present results docking 47 107 allosteric centers transcriptase. Based on average binding scores, have constructed QSAR equations elucidate directions further developments inhibitor design that come from structural data.
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