Planejamento e identificação de novos compostos moluscicidas para Biomphalaria glabrata (Mollusca, Planorbidae)

• Autor(a) principal: Moreira Filho, José Teófilo
• Data de Publicação: 2016
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Repositório Institucional da UFG
• dARK ID: ark:/38995/0013000007kd9
• Texto Completo: http://repositorio.bc.ufg.br/tede/handle/tede/5985
• topic: Moluscicida; Quimioinformática; Esquistossomose; Controle; Biomphalaria; Molluscicide; Chemoinformatics; Schistosomiasis; Control; Biomphalaria; CIENCIAS BIOLOGICAS::PARASITOLOGIA

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.