Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	A Combined Computational Methodology for the Discovery of Hit Compounds with Putative Insect Repellency Properties
Δημιουργός/Συγγραφέας:	Kritsi, Eftichia Liggri, Panagiota G V Stamati, Evgenia C V Tsitsanou, Katerina E [EL] Ζωγράφος, Σπύρος Ε.[EN] Zographos, Spyros E. Michaelakis, Antonios Papachristos, Dimitrios [EL] Ζουμπουλάκης, Παναγιώτης[EN] Zoumpoulakis, Panagiotis
Ημερομηνία:	2022-08-17
Γλώσσα:	Αγγλικά
ISSN:	1860-7179 1860-7187
DOI:	10.1002/cmdc.202200271
Άλλο:	35754000
Περίληψη:	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.
Τίτλος πηγής δημοσίευσης:	ChemMedChem
Τόμος/Κεφάλαιο:	17
Τεύχος:	16
Θεματική Κατηγορία:	[EL] Χημική Βιολογία[EN] Chemical Biology [EL] Χημική τεχνολογία[EN] Chemical technolgy [EL] Ασπόνδυλα[EN] Invertebrates [EL] Ιατρική-Δημόσια υγεία[EN] Medicine - public aspects [EL] Δομική Βιολογία[EN] Structural Biology
Λέξεις-Κλειδιά:	Aedes albopictus Fluorescence competition assays in vivo repellency bioassays Insect repellents Anopheles gambiae Odorant Binding Protein 1 Icaridin in silico screening Asian tiger mosquito
EU Grant:	Operational Programme Education and Lifelong Learning RESEARCH – CREATE – INNOVATE
EU Grant identifier:	MIS5000432 T1EDK-00996
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 Wiley-VCH GmbH
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/cmdc.202200271
Σημειώσεις:	Supporting information at: https://doi.org/10.1002/cmdc.202200271
Εμφανίζεται στις συλλογές:	Ινστιτούτο Χημικής Βιολογίας - Επιστημονικό έργο