In vitro evaluation of antitrypanosomal activity and molecular docking of benzoylthioureas
| Autor: | Luiz A.P. Flores-Junior, Luiza R.S. Dias, Sueli Fumie Yamada-Ogatta, Priscila Goes Camargo, Lucy Megumi Yamauchi Lioni, Phileno Pinge-Filho, Camilo Henrique da Silva Lima, Bruna Terci Fernandes, Patrícia Mendes Pereira, Fernando Macedo, Marcelle de Lima Ferreira Bispo |
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| Rok vydání: | 2020 |
| Předmět: |
Male
Stereochemistry In silico Trypanosoma cruzi Cell Line Mice Animals Amastigote chemistry.chemical_classification Mice Inbred BALB C biology Hydrogen bond Thiourea Active site biology.organism_classification Macaca mulatta Trypanocidal Agents In vitro Molecular Docking Simulation Infectious Diseases Enzyme chemistry Docking (molecular) biology.protein Macrophages Peritoneal Parasitology |
| Zdroj: | Parasitology international. 80 |
| ISSN: | 1873-0329 |
| Popis: | A series of sixteen benzoylthioureas derivatives were initially evaluated in vitro against the epimastigote form of Trypanosoma cruzi. All of the tested compounds inhibited the growth of this form of the parasite, and due to the promising anti-epimastigote activity from three of these compounds, they were also assayed against the trypomastigote and amastigote forms. ADMET-Tox in silico predictions and molecular docking studies with two main enzymatic targets (cruzain and CYP-51) were performed for the three compounds with the highest activity. The docking studies showed that these compounds can interact with the active site of cruzain by hydrogen bonds and can be coordinated with Fe-heme through the carbonyl oxygen atom of the CYP51. These findings can be considered an important starting point for the proposal of the benzoylthioureas as potent, selective, and multi-target antitrypanosomal agents. |
| Databáze: | OpenAIRE |
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