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. 2015 Jul 15:100:162-75.
doi: 10.1016/j.ejmech.2015.04.061. Epub 2015 May 28.

Thiosemicarbazones as Aedes aegypti larvicidal

João Bosco P da Silva  1 , Daniela Maria do A F Navarro  2 , Aluizio G da Silva  3 , Geanne K N Santos  3 , Kamilla A Dutra  3 , Diogo Rodrigo Moreira  3 , Mozart N Ramos  3 , José Wanderlan P Espíndola  4 , Ana Daura T de Oliveira  4 , Dalci José Brondani  4 , Ana Cristina L Leite  4 , Marcelo Zaldini Hernandes  4 , Valéria R A Pereira  5 , Lucas F da Rocha  5 , Maria Carolina A B de Castro  5 , Beatriz C de Oliveira  5 , Que Lan  6 , Kenneth M Merz Jr  7
Affiliations

Thiosemicarbazones as Aedes aegypti larvicidal

João Bosco P da Silva et al. Eur J Med Chem. .

Abstract

A set of aryl- and phenoxymethyl-(thio)semicarbazones were synthetized, characterized and biologically evaluated against the larvae of Aedes aegypti (A. aegypti), the vector responsible for diseases like Dengue and Yellow Fever. (Q)SAR studies were useful for predicting the activities of the compounds not included to create the QSAR model as well as to predict the features of a new compound with improved activity. Docking studies corroborated experimental evidence of AeSCP-2 as a potential target able to explain the larvicidal properties of its compounds. The trend observed between the in silico Docking scores and the in vitro pLC50 (equals -log LC50, at molar concentration) data indicated that the highest larvicidal compounds, or the compounds with the highest values for pLC50, are usually those with the higher docking scores (i.e., greater in silico affinity for the AeSCP-2 target). Determination of cytotoxicity for these compounds in mammal cells demonstrated that the top larvicide compounds are non-toxic.

Keywords: Aedes aegypti; Docking; Larvicide; QSAR; Sterol carrier protein-2; Thiosemicarbazones.

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