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

Agata Paneth; Wojciech Płonka; Piotr Paneth

doi:10.1007/s00894-017-3489-3

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

J Mol Model. 2017 Oct 19;23(11):317. doi: 10.1007/s00894-017-3489-3.

Authors

Agata Paneth^{1

2}, Wojciech Płonka³, Piotr Paneth⁴

Affiliations

¹ Institute of Applied Radiation Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924, Łódź, Poland.
² Faculty of Pharmacy, Medical University of Lublin, Chodźki 4a, 20-093, Lublin, Poland.
³ FQS-Fujitsu Poland, Parkowa 11, 33-332, Kraków, Poland.
⁴ Institute of Applied Radiation Chemistry, Lodz University of Technology, Żeromskiego 116, 90-924, Łódź, Poland. piotr.paneth@p.lodz.pl.

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.

Keywords: Docking; HIV-1 reverse transcriptase; QSAR.

MeSH terms

Allosteric Site*
Anti-HIV Agents / pharmacology
Computational Biology
Drug Design
HIV Reverse Transcriptase / antagonists & inhibitors*
HIV Reverse Transcriptase / metabolism
HIV-1 / drug effects
HIV-1 / enzymology*
Molecular Docking Simulation*
Quantitative Structure-Activity Relationship*
Reverse Transcriptase Inhibitors / pharmacology*

Substances

Anti-HIV Agents
Reverse Transcriptase Inhibitors
reverse transcriptase, Human immunodeficiency virus 1
HIV Reverse Transcriptase