title: 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.
authors.affiliation: Department of Chemistry, University of Florida, Gainesville, Florida, United States of America.
authors.forename: Polina V
authors.initials: PV
authors.lastname: Oliferenko
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Oliferenko
authors.forename: Gennadiy I
authors.initials: GI
authors.lastname: Poda
authors.forename: Dmitry I
authors.initials: DI
authors.lastname: Osolodkin
authors.forename: Girinath G
authors.initials: GG
authors.lastname: Pillai
authors.forename: Ulrich R
authors.initials: UR
authors.lastname: Bernier
authors.forename: Maia
authors.initials: M
authors.lastname: Tsikolia
authors.forename: Natasha M
authors.initials: NM
authors.lastname: Agramonte
authors.forename: Gary G
authors.initials: GG
authors.lastname: Clark
authors.forename: Kenneth J
authors.initials: KJ
authors.lastname: Linthicum
authors.forename: Alan R
authors.initials: AR
authors.lastname: Katritzky
mesh_terms: D000328:Adult; D000330:Aedes / Q000187:drug effects*; D000818:Animals; D001681:Biological Assay; D003511:Cyclohexanols / Q000737:chemistry* / Q000494:pharmacology; D005260:Female; D006801:Humans; D007302:Insect Repellents / Q000737:chemistry* / Q000494:pharmacology; D007303:Insect Vectors / Q000187:drug effects*; D008297:Male; D062105:Molecular Docking Simulation; D021281:Quantitative Structure-Activity Relationship
chemical_list: D003511:Cyclohexanols; D007302:Insect Repellents
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