| Literature DB >> 26087027 |
João Bosco P da Silva1, Daniela Maria do A F Navarro2, Aluizio G da Silva3, Geanne K N Santos3, Kamilla A Dutra3, Diogo Rodrigo Moreira3, Mozart N Ramos3, José Wanderlan P Espíndola4, Ana Daura T de Oliveira4, Dalci José Brondani4, Ana Cristina L Leite4, Marcelo Zaldini Hernandes4, Valéria R A Pereira5, Lucas F da Rocha5, Maria Carolina A B de Castro5, Beatriz C de Oliveira5, Que Lan6, Kenneth M Merz7.
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.Entities:
Keywords: Aedes aegypti; Docking; Larvicide; QSAR; Sterol carrier protein-2; Thiosemicarbazones
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Year: 2015 PMID： 26087027 DOI： 10.1016/j.ejmech.2015.04.061
Source DB: PubMed Journal: Eur J Med Chem ISSN： 0223-5234 Impact factor: 6.514