Journal
JOURNAL OF MOLECULAR MODELING
Volume 23, Issue 11, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-017-3489-3
Keywords
HIV-1 reverse transcriptase; Docking; QSAR
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Funding
- Polish National Science Centre (NCN) [2011/02/A/ST4/00246]
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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 of currently used drugs but also because of the emergence of multidrug-resistant viral strains. In this contribution, we present results of docking of 47 inhibitors to 107 allosteric centers of HIV-1 reverse transcriptase. Based on the average binding scores, we have constructed QSAR equations to elucidate directions of further developments in the inhibitor design that come from this structural data.
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