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Updated: Feb 20, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
Agata Paneth1,2, Wojciech Płonka3, Piotr Paneth4
1Institute of Applied Radiation Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924, Łódź, Poland.
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.
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