Planejamento e identificação de novos compostos moluscicidas para Biomphalaria glabrata (Mollusca, Planorbidae)
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2016-07-29
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Universidade Federal de Goiás
Resumo
Schistosomiasis is a neglected tropical disease caused by parasites of the genus Schistosoma.
Worldwide, there are about 240 million people infected and have more than 700 million people
at risk of infection in 78 countries. Biomphalaria glabrata is the main intermediate host of
Schistosoma mansoni in Brazil. Niclosamide is the molluscicide recommended by the WHO.
However, this molluscicide is toxic to other species of aquatic animals and plants, has difficult
solubilization both in organic solvents and in water and also high cost. The utilization of in
silico methods for virtual screening of new compounds rationalizes costs, reduces the time and
also the number of animals in the early stages of research and development. The work’s
purpose was plan and identify new molluscicidal compounds potentially active against B.
glabrata through in silico methods. Known active and inactive molluscicidal compounds against
B. glabrata were selected from literature. Decoys were generated to validate the shape-based
models and QSAR models. First, the top 10,000 compounds from Chembridge and ZINC
"DrugsNow" databases were screened with the best shape-based model, selected using
TanimotoCombo socre function. Later, the activity of the compounds was predicted using
consensus QSAR models. Finally, the water solubility of the compounds was calculated for the
best molluscicidal candidates, leading to the identification of 20 potentially active compounds
as molluscicides against B. glabrata.
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Filho, José Teófilo Moreira. Planejamento e identificação de novos compostos moluscicidas para Biomphalaria glabrata (Mollusca, Planorbidae). 2016. 80 f. Dissertação (Mestrado em Biologia das Interações Parasito-Hospedeiro) - Universidade Federal de Goiás, Goiânia, 2016.