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Public Library of Science, PLoS ONE, 9(8), p. e64547, 2013

DOI: 10.1371/journal.pone.0064547

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

Journal article published in 2013 by Polina V. Oliferenko, Alexander A. Oliferenko, Gennadiy I. Poda, Dmitry I. Osolodkin ORCID, Girinath G. Pillai, Ulrich R. Bernier, Maia Tsikolia, Natasha M. Agramonte ORCID, Gary G. Clark, Kenneth J. Linthicum, Alan R. Katritzky
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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.