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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 <jats:italic>in silico<\/jats:italic> results indicated two compounds, namely coniferyl alcohol and 1,2\u2010diphenyl\u20102\u2010propanol, which were further evaluated (a) <jats:italic>in\u2005vitro<\/jats:italic> for their binding affinity to <jats:italic>Agam<\/jats:italic>OBP1 and (b) <jats:italic>in\u2005vivo<\/jats:italic> using dose\u2010dependent repellence tests against the aggressive\u2010day biting <jats:italic>Aedes albopictus<\/jats:italic>. The combination of <jats:italic>in\u2005vitro<\/jats:italic> and <jats:italic>in\u2005vivo<\/jats:italic> results pointed that coniferyl alcohol and 1,2\u2010diphenyl\u20102\u2010propanol exhibited high binding affinity over OBP1 with 69.4 and 84.7\u2005nM, respectively as well as efficient repellent activity. Compounds were also tested for their dose\u2010dependent repellency activity <jats:italic>in\u2005vivo<\/jats:italic> against <jats:italic>Aedes albopictus<\/jats:italic>. Overall, the selected compounds can serve as scaffolds for the development of novel repellents.<\/jats:p>","DOI":"10.1002\/cmdc.202200271","type":"journal-article","created":{"date-parts":[[2022,6,26]],"date-time":"2022-06-26T22:28:45Z","timestamp":1656282525000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["A Combined Computational Methodology for the Discovery of Hit Compounds with Putative Insect Repellency Properties"],"prefix":"10.1002","volume":"17","author":[{"given":"Eftichia","family":"Kritsi","sequence":"first","affiliation":[{"name":"National Hellenic Research Foundation Institute of Chemical Biology  48 Vas. Constantinou Avenue 11635 Athens Greece"},{"name":"University of West Attica Department of Food Science and Technology  Ag. Spyridonos 12243 Egaleo Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Panagiota G. 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