Intermolecular interaction of thiosemicarbazone derivatives to solvents and a potential Aedes aegypti target

DFT calculations were used to access information about structure, energy and electronic properties of series of phenyl- and phenoxymethyl-(thio)semicarbazone derivatives with demonstrated activity against the larvae of Aedes aegypti in stage L4. The way as the thiosemicarbazone derivatives can interact with solvents like DMSO and water were analyzed from the comparison between calculated and experimental H-1 NMR chemical shifts. The evidences of thiosemicarbazone derivatives making H-bond interaction to solvent have provide us insights on how they can interact with a potential Aedes aegypti's biological target, the Sterol Carrier Protein-2. (C) 2015 Elsevier B.V. All rights reserved.