Structure-activity relationship study of antitrypanosomal chalcone derivatives using multivariate analysis
| Autor: | Diogo Oliveira-Silva, João Henrique G. Lago, Andrea M. Aguilar, Thais A. Costa-Silva, Wender A. Silva, Andre G. Tempone, João L. Baldim, Miriam Uemi, Kaio S. Gomes, Carlos Kleber Z. Andrade, Igor H. Oliveira, Lennine R. Melo |
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| Rok vydání: | 2019 |
| Předmět: |
Chagas disease
Chalcone Stereochemistry Trypanosoma cruzi Clinical Biochemistry Pharmaceutical Science 01 natural sciences Biochemistry Structure-Activity Relationship chemistry.chemical_compound Chalcones Drug Discovery medicine Animals Structure–activity relationship Nifurtimox Molecular Biology biology 010405 organic chemistry Drug discovery Chemistry Organic Chemistry Biological activity medicine.disease biology.organism_classification 0104 chemical sciences 010404 medicinal & biomolecular chemistry Benznidazole Multivariate Analysis Molecular Medicine medicine.drug |
| Zdroj: | Bioorganic & Medicinal Chemistry Letters. 29:1459-1462 |
| ISSN: | 0960-894X |
| DOI: | 10.1016/j.bmcl.2019.04.020 |
| Popis: | Chagas disease represents one of several neglected diseases with a reduced number of chemotherapeutical drugs including the highly toxic compounds benznidazole and nifurtimox. In this sense, natural products represent an import scaffold for the discovery of new biologically active compounds, in which chalcones are promising representatives due to their antitrypanosomal potential. In this work, a series of 36 chalcone derivatives were synthesized and tested against trypomastigotes of Trypanosoma cruzi. In addition, a detailed investigation on their molecular features was performed. The obtained results suggest that certain molecular features are fundamental for an efficient antitrypanosomal potential of chalcones, such as allylic groups, α,β-unsaturated carbonyl system, and aromatic hydroxyl groups. These results were obtained based on the interpretation of machine-learning and multivariate statistical methods, which revealed the essential characteristics of chalcone prototypes against trypomastigotes of T. cruzi. |
| Databáze: | OpenAIRE |
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