Promising Aedes aegypti Repellent Chemotypes Identified through Integrated QSAR, Virtual Screening, Synthesis, and Bioassay
Autor(es): 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.
Resumo: 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.
Palavras-Chave: Odorant binding protein; Olfactory receptor neurons; Mosquito Anopheles gambiae; Yellow fever mosquito; Chemical structure; Crystal structure; Insect olfaction; Female mosquitos; Molecular basis; Essential oils
Imprenta: Plos One, v. 8, n. 9, 2013
Identificador do objeto digital: 10.1371/journal.pone.0064547
Descritores: Aedes aegypti - Protein synthesis ; Aedes aegypti - Molecular screening ; Aedes aegypti - Repellent ; Aedes aegypti - Chikungunya Fever ; Aedes aegypti - Public health
Data de publicação: 2013
