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Promising Aedes aegypti repellent chemotypes identified through integrated QSAR, virtual screening, synthesis, and bioassay.

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.

SUBMITTER: Oliferenko PV 

PROVIDER: S-EPMC3765160 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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Promising Aedes aegypti repellent chemotypes identified through integrated QSAR, virtual screening, synthesis, and bioassay.

Oliferenko Polina V PV   Oliferenko Alexander A AA   Poda Gennadiy I GI   Osolodkin Dmitry I DI   Pillai Girinath G GG   Bernier Ulrich R UR   Tsikolia Maia M   Agramonte Natasha M NM   Clark Gary G GG   Linthicum Kenneth J KJ   Katritzky Alan R AR  

PloS one 20130906 9

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  ...[more]