文章基本信息

标题：Desenvolvimento de Novos Inibidores da Enzima Diidroorotato Desidrogenase (DHODH) de Leishmania sp.
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作者：Jorddy Neves da Cruz ; Lucas Barbosa da Silva ; Joo Soares de Sousa Filho 等
期刊名称：Research, Society and Development
电子版ISSN：2525-3409
出版年度：2021
卷号：10
期号：16
页码：1-11
DOI：10.33448/rsd-v10i16.23087
语种：Portuguese
出版社：Grupo de Pesquisa Metodologias em Ensino e Aprendizagem em Ciências
摘要：Leishmaniasis is a neglected disease and is considered one of the greatest endemic diseases in the world. The disease-causing parasites developed resistance against the drugs used in the disease's pharmacotherapy. Because of this, new compounds need to be devised to effectively treat this parasitosis. Therefore, in this paper we use molecular modeling approaches to design new inhibitors of the enzyme Dihydroorotate dehydrogenase (DHODH), a molecular target against leishmaniasis. Initially we used molecular modeling by homology to build the DHODH enzyme, later Metronidazole and Benznidazole were used as molecular frameworks for the development of new compounds. Then, the molecular docking method was applied to evaluate the interaction mode of the compounds with the binding site of the enzyme. The enzymatic model obtained 96% of its residues in favorable regions during its validation process. In the docking simulations, the compounds were able to interact favorably with the binding site and exhibit interactions with protein residues.
关键词：Leishmaniasis;DHODH;New inhibitors;Nitro derivatives.