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Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay

Molecular field topology analysis, scaffold hopping, and molecular docking were used as complementary computational tools for the design of repellents for Aedes aegypti, the insect vector for yellow fever, chikungunya, and dengue fever. A large number of analogues were evaluated by virtual screening...

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Autores principales: Oliferenko, Polina V., Oliferenko, Alexander A., Poda, Gennadiy I., Osolodkin, Dmitry I., Pillai, Girinath G., Bernier, Ulrich R., Tsikolia, Maia, Agramonte, Natasha M., Clark, Gary G., Linthicum, Kenneth J., Katritzky, Alan R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2013
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3765160/
https://www.ncbi.nlm.nih.gov/pubmed/24039693
http://dx.doi.org/10.1371/journal.pone.0064547
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author Oliferenko, Polina V.
Oliferenko, Alexander A.
Poda, Gennadiy I.
Osolodkin, Dmitry I.
Pillai, Girinath G.
Bernier, Ulrich R.
Tsikolia, Maia
Agramonte, Natasha M.
Clark, Gary G.
Linthicum, Kenneth J.
Katritzky, Alan R.
author_facet Oliferenko, Polina V.
Oliferenko, Alexander A.
Poda, Gennadiy I.
Osolodkin, Dmitry I.
Pillai, Girinath G.
Bernier, Ulrich R.
Tsikolia, Maia
Agramonte, Natasha M.
Clark, Gary G.
Linthicum, Kenneth J.
Katritzky, Alan R.
author_sort Oliferenko, Polina V.
collection PubMed
description Molecular field topology analysis, scaffold hopping, and molecular docking were used as complementary computational tools for the design of repellents for Aedes aegypti, the insect vector for yellow fever, chikungunya, and dengue fever. A large number of analogues were evaluated by virtual screening with Glide molecular docking software. This produced several dozen hits that were either synthesized or procured from commercial sources. Analysis of these compounds by a repellent bioassay resulted in a few highly active chemicals (in terms of minimum effective dosage) as viable candidates for further hit-to-lead and lead optimization effort.
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spelling pubmed-37651602013-09-13 Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay Oliferenko, Polina V. Oliferenko, Alexander A. Poda, Gennadiy I. Osolodkin, Dmitry I. Pillai, Girinath G. Bernier, Ulrich R. Tsikolia, Maia Agramonte, Natasha M. Clark, Gary G. Linthicum, Kenneth J. Katritzky, Alan R. PLoS One Research Article Molecular field topology analysis, scaffold hopping, and molecular docking were used as complementary computational tools for the design of repellents for Aedes aegypti, the insect vector for yellow fever, chikungunya, and dengue fever. A large number of analogues were evaluated by virtual screening with Glide molecular docking software. This produced several dozen hits that were either synthesized or procured from commercial sources. Analysis of these compounds by a repellent bioassay resulted in a few highly active chemicals (in terms of minimum effective dosage) as viable candidates for further hit-to-lead and lead optimization effort. Public Library of Science 2013-09-06 /pmc/articles/PMC3765160/ /pubmed/24039693 http://dx.doi.org/10.1371/journal.pone.0064547 Text en https://creativecommons.org/publicdomain/zero/1.0/ This is an open-access article distributed under the terms of the Creative Commons Public Domain declaration, which stipulates that, once placed in the public domain, this work may be freely reproduced, distributed, transmitted, modified, built upon, or otherwise used by anyone for any lawful purpose.
spellingShingle Research Article
Oliferenko, Polina V.
Oliferenko, Alexander A.
Poda, Gennadiy I.
Osolodkin, Dmitry I.
Pillai, Girinath G.
Bernier, Ulrich R.
Tsikolia, Maia
Agramonte, Natasha M.
Clark, Gary G.
Linthicum, Kenneth J.
Katritzky, Alan R.
Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
title Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
title_full Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
title_fullStr Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
title_full_unstemmed Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
title_short Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
title_sort promising aedes aegypti repellent chemotypes identified through integrated qsar, virtual screening, synthesis, and bioassay
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3765160/
https://www.ncbi.nlm.nih.gov/pubmed/24039693
http://dx.doi.org/10.1371/journal.pone.0064547
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