Virtual Screening Based on Ligand and Structure with in vitro Assessment of Neolignans against Trypanosoma cruzi Article Swipe
YOU?
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· 2022
· Open Access
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· DOI: https://doi.org/10.21577/0103-5053.20220113
Chagas disease, caused by the parasite Trypanosoma cruzi, occurs most commonly in Latin America. As the treatment is highly toxic and ineffective in the chronic phase of the disease, alternative treatments are needed. Through quantitative structure-activity relationship modeling (QSAR) analysis using ligand-based and structure-based virtual screening methods, we predicted the trypanocidal potential of 47 neolignans against three targets, the enzymes cruzain, trypanothione reductase, and sterol 14-alpha demethylase. A combined analysis allowed for the selection of potent inhibitors against Trypanosoma cruzi. Of these compounds, two were isolated and shown to inhibit the growth of epimastigotes at concentrations of 9.64 and 8.72 μM, and trypomastigote forms at 4.88 and 2.73 μM. Therefore, the compounds (2R, 3R)-2,3-dihydro-2‑(4‑methoxyphenyl)- 3-methyl-5-(E)-propenylbenzofuran (46) and ottomentosa (47) may be a good option of growth inhibitors for the parasite stages and warrant additional study.
Related Topics
- Type
- article
- Language
- en
- Landing Page
- http://doi.org/10.21577/0103-5053.20220113
- https://doi.org/10.21577/0103-5053.20220113
- OA Status
- gold
- Cited By
- 3
- References
- 54
- Related Works
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- OpenAlex ID
- https://openalex.org/W4293566799
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4293566799Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.21577/0103-5053.20220113Digital Object Identifier
- Title
-
Virtual Screening Based on Ligand and Structure with in vitro Assessment of Neolignans against Trypanosoma cruziWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2022Year of publication
- Publication date
-
2022-08-30Full publication date if available
- Authors
-
Mayara dos Santos Maia, Rodrigo Andrade, Julyanne Maria Saraiva de Sousa, Natália Ferreira de Sousa, Gabriela Zimmermann Prado Rodrigues, Renata Priscila Barros de Menezes, Marcelo Sobral da Silva, Josean Fechine Tavares, Klinger Antônio da França Rodrigues, Luciana Scotti, Marcus Tullius ScottiList of authors in order
- Landing page
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https://doi.org/10.21577/0103-5053.20220113Publisher landing page
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https://doi.org/10.21577/0103-5053.20220113Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
- OA URL
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https://doi.org/10.21577/0103-5053.20220113Direct OA link when available
- Concepts
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Trypanosoma cruzi, Chagas disease, In vitro, Quantitative structure–activity relationship, Virtual screening, Parasite hosting, Ligand (biochemistry), Chemistry, Pharmacology, Biochemistry, Biology, Stereochemistry, Virology, Drug discovery, Receptor, Computer science, World Wide WebTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
3Total citation count in OpenAlex
- Citations by year (recent)
-
2024: 1, 2023: 2Per-year citation counts (last 5 years)
- References (count)
-
54Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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