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:	Polina V Oliferenko, Alexander A Oliferenko, Gennadiy I Poda, Dmitry I Osolodkin, Girinath G Pillai, Ulrich R Bernier, Maia Tsikolia, Natasha M Agramonte, Gary G Clark, Kenneth J Linthicum, Alan R Katritzky
Formato:	article
Lenguaje:	EN
Publicado:	Public Library of Science (PLoS) 2013
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/d3ae8926af0647a787359b8f4ec26d5f
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spelling	oai:doaj.org-article:d3ae8926af0647a787359b8f4ec26d5f2021-11-18T08:56:35ZPromising Aedes aegypti repellent chemotypes identified through integrated QSAR, virtual screening, synthesis, and bioassay.1932-620310.1371/journal.pone.0064547https://doaj.org/article/d3ae8926af0647a787359b8f4ec26d5f2013-01-01T00:00:00Zhttps://www.ncbi.nlm.nih.gov/pmc/articles/pmid/24039693/pdf/?tool=EBIhttps://doaj.org/toc/1932-6203Molecular 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.Polina V OliferenkoAlexander A OliferenkoGennadiy I PodaDmitry I OsolodkinGirinath G PillaiUlrich R BernierMaia TsikoliaNatasha M AgramonteGary G ClarkKenneth J LinthicumAlan R KatritzkyPublic Library of Science (PLoS)articleMedicineRScienceQENPLoS ONE, Vol 8, Iss 9, p e64547 (2013)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Polina V Oliferenko Alexander A Oliferenko Gennadiy I Poda Dmitry I Osolodkin Girinath G Pillai Ulrich R Bernier Maia Tsikolia Natasha M Agramonte Gary G Clark Kenneth J Linthicum Alan R Katritzky Promising Aedes aegypti repellent chemotypes identified through integrated QSAR, virtual screening, synthesis, and bioassay.
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.
format	article
author	Polina V Oliferenko Alexander A Oliferenko Gennadiy I Poda Dmitry I Osolodkin Girinath G Pillai Ulrich R Bernier Maia Tsikolia Natasha M Agramonte Gary G Clark Kenneth J Linthicum Alan R Katritzky
author_facet	Polina V Oliferenko Alexander A Oliferenko Gennadiy I Poda Dmitry I Osolodkin Girinath G Pillai Ulrich R Bernier Maia Tsikolia Natasha M Agramonte Gary G Clark Kenneth J Linthicum Alan R Katritzky
author_sort	Polina V Oliferenko
title	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_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_sort	promising aedes aegypti repellent chemotypes identified through integrated qsar, virtual screening, synthesis, and bioassay.
publisher	Public Library of Science (PLoS)
publishDate	2013
url	https://doaj.org/article/d3ae8926af0647a787359b8f4ec26d5f
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Promising Aedes aegypti repellent chemotypes identified through integrated QSAR, virtual screening, synthesis, and bioassay.

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