Planning new Trypanosoma cruzi CYP51 inhibitors using QSAR studies
| Autor: | Priscilla Suene de Santana Nogueira Silverio, Pedro Igor Camara de Oliveira, Euzébio Guimarães Barbosa, Paulo Henrique de Santana Miranda, Estela M G Lourenço |
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| Rok vydání: | 2020 |
| Předmět: |
Chagas disease
Quantitative structure–activity relationship Posaconazole Quantitative Structure-Activity Relationship Disease Pharmacology Biology 010402 general chemistry 01 natural sciences Catalysis Inorganic Chemistry In vivo Drug Discovery medicine Structure–activity relationship Physical and Theoretical Chemistry Trypanosoma cruzi Molecular Biology 010405 organic chemistry Organic Chemistry General Medicine medicine.disease biology.organism_classification 0104 chemical sciences Benznidazole 14-alpha Demethylase Inhibitors Information Systems medicine.drug |
| Zdroj: | Molecular diversity. 25(4) |
| ISSN: | 1573-501X |
| Popis: | Chagas disease kills over 10,000 people per year, and approximately 8 million people are infected by Trypanosoma cruzi. The reference drug for treatment of the disease, benznidazole, is the same since the 70s. In recent years, many CYP51 inhibitors were tested against this parasite's target. One of them, posaconazole, was even tested in clinical trials that unfortunately were not successful. Nevertheless, there are still many evidences that CYP51 is a great potential target to treat T. cruzi infection. The research for new effective molecules that can cure the chronic phase of the disease is essential. 2D and 3D-quantitative structure activity relationship (QSAR) studies were conducted in this work to create three QSAR models using the chemical structures of 197 published compounds that already went through either in vivo or in vitro tests. After the analysis of the models, new analogues not yet synthesized were suggested here and had their biological activity and synthetic availability assessed. |
| Databáze: | OpenAIRE |
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