Advertisement

 

 

What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?

What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
Author Information (click to view)

Paneth A, Płonka W, Paneth P,


Paneth A, Płonka W, Paneth P, (click to view)

Paneth A, Płonka W, Paneth P,

Advertisement

Journal of molecular modeling 2017 10 1923(11) 317 doi 10.1007/s00894-017-3489-3

Abstract

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.

Submit a Comment

Your email address will not be published. Required fields are marked *

20 − eleven =

[ HIDE/SHOW ]