A chalcone identified by in silico and in vitro assays possesses high larvicidal activity against Aedes aegypti

•Virtual screening by molecular docking of 248 secondary metabolites found in plants of the Caatinga brazilian biome, using as target the 3-hydroxykynurenine transaminase enzyme from Aedes aegypti.•Identification of a chalcone molecule with best binding energy after molecular docking calculations.•Commercial acquisition and in vitro tests of some chalcone analogues against Aedes aegypti larvae, with the discovery of a compound with very high potency. The Aedes aegypti mosquito is a vector of important viral diseases in tropical countries, as Zika, Chikungunya and Dengue fever. The use of the chemical control of the insect life cycle is one of the most popular strategies used as prophylactic for the human population exposed. However, potential environmental and human toxicity, as well as the resistance phenomena acquired by the insects, are the main limitations for the available options. This scenario encourages the continuous search for more potent and less inconvenient chemical alternatives. In this paper, we report a potent in vitro larvicidal activity in Aedes aegypti found to a chalcone compound, previously mined by an exhaustive virtual screening by molecular docking calculations in an important protein for the larvae growth. The protein 3-hydroxykynurenine transaminase enzyme (PDB ID: 6MFB) was then combined with potential ligands provided by a homemade databank, containing secondary metabolites found in plants of the brazilian Caatinga biome. Structural rationalization of the compounds with high affinity pointed the chalcone class as most promising. Subsequent in vitro tests allowed the identification of a specific molecule with very high larvicidal potency (100% of lethality at 2.5 ppm). These results can be used in future and more refined studies, to propose a larvicidal formulation for direct application and the exploration of new compounds of this chemical class.