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

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 pre...

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Autores principales: Paneth, Agata, Płonka, Wojciech, Paneth, Piotr
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2017
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5655543/
https://www.ncbi.nlm.nih.gov/pubmed/29046967
http://dx.doi.org/10.1007/s00894-017-3489-3
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author Paneth, Agata
Płonka, Wojciech
Paneth, Piotr
author_facet Paneth, Agata
Płonka, Wojciech
Paneth, Piotr
author_sort Paneth, Agata
collection PubMed
description 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s00894-017-3489-3) contains supplementary material, which is available to authorized users.
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spelling pubmed-56555432017-11-01 What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors? Paneth, Agata Płonka, Wojciech Paneth, Piotr J Mol Model Original Paper 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. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s00894-017-3489-3) contains supplementary material, which is available to authorized users. Springer Berlin Heidelberg 2017-10-19 2017 /pmc/articles/PMC5655543/ /pubmed/29046967 http://dx.doi.org/10.1007/s00894-017-3489-3 Text en © The Author(s) 2017 Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits use, duplication, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
spellingShingle Original Paper
Paneth, Agata
Płonka, Wojciech
Paneth, Piotr
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
title What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
title_full What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
title_fullStr What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
title_full_unstemmed What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
title_short What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
title_sort what do docking and qsar tell us about the design of hiv-1 reverse transcriptase nonnucleoside inhibitors?
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5655543/
https://www.ncbi.nlm.nih.gov/pubmed/29046967
http://dx.doi.org/10.1007/s00894-017-3489-3
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