A Combined Computational Methodology for the Discovery of Hit Compounds with Putative Insect Repellency Properties.
Aedes albopictus
Anopheles gambiae Odorant Binding Protein 1
Asian tiger mosquito
Fluorescence competition assays
Icaridin
Insect repellents
in silico screening
in vivo repellency bioassays
Journal
ChemMedChem
ISSN: 1860-7187
Titre abrégé: ChemMedChem
Pays: Germany
ID NLM: 101259013
Informations de publication
Date de publication:
17 08 2022
17 08 2022
Historique:
received:
15
05
2022
pubmed:
27
6
2022
medline:
20
8
2022
entrez:
26
6
2022
Statut:
ppublish
Résumé
Mosquitoes and other hematophagous arthropods, the primary vectors of multiple parasites and viruses, are responsible for the transmission of serious diseases to humans. Nowadays, the interest is focused on the development of novel repellents to the existing ones with advanced properties. The present study attempts the discovery of novel hit compounds which may evolve as insect repellents using a combined computational methodology targeting the Odorant Binding Protein 1 (OBP1). The in silico results indicated two compounds, namely coniferyl alcohol and 1,2-diphenyl-2-propanol, which were further evaluated (a) in vitro for their binding affinity to AgamOBP1 and (b) in vivo using dose-dependent repellence tests against the aggressive-day biting Aedes albopictus. The combination of in vitro and in vivo results pointed that coniferyl alcohol and 1,2-diphenyl-2-propanol exhibited high binding affinity over OBP1 with 69.4 and 84.7 nM, respectively as well as efficient repellent activity. Compounds were also tested for their dose-dependent repellency activity in vivo against Aedes albopictus. Overall, the selected compounds can serve as scaffolds for the development of novel repellents.
Identifiants
pubmed: 35754000
doi: 10.1002/cmdc.202200271
doi:
Substances chimiques
Insect Repellents
0
2-Propanol
ND2M416302
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200271Informations de copyright
© 2022 Wiley-VCH GmbH.
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