Structure-Based Virtual Screening of New Benzoic Acid Derivatives asTrypanosoma cruzi Trans-sialidase Inhibitors / Lenci Karina Vázquez-Jiménez, Alma Delia Paz-González, Alfredo Juárez-Saldivar, María Laura Uhrig, Rosalía Agusti, Alicia Reyes-Arellano, Benjamín Nogueda-Torres, Gildardo Rivera
Background: Chagas disease, caused by the parasite Trypanosoma cruzi, represents a worldwide epidemiological, economic, and social problem. In the last decades, the trans-sialidase enzyme of Trypanosoma cruzi has been considered an attractive target for the development of new agents with potential trypanocidal activity. Objective: In this work, the aim was to find new potential non-sugar trans-sialidase inhibitors using benzoic acid as a scaffold. Methods: A structure-based virtual screening of the ZINC15 database was carried out. Additionally, the enzyme and trypanocidal activity of the selected compounds was determined. Results: The results of this work detected 487 compounds derived from benzoic acid as potential transsialidase inhibitors with a more promising binding energy value (< -7.7 kcal/mol) than the known inhibitor 2,3-dehydro-2-deoxy-N-acetylneuraminic acid (DANA). In particular, two lead compounds, V1 and V2, turned out to be promising trans-sialidase inhibitors. Even though the trypanocidal activity displayed was low, these compounds showed trans-sialidase inhibition values of 87.6% and 29.6%, respectively. Conclusion: Structure-based virtual screening using a molecular docking approach is a useful method for the identification of new trans-sialidase inhibitors.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:17 |
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| Enthalten in: |
Medicinal chemistry - 17(2021), 7, Seite 724- |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Vázquez-Jiménez, Lenci Karina [VerfasserIn] |
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| Links: |
FID Access [lizenzpflichtig] |
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| Umfang: |
1 Online-Ressource (8 p) |
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| 520 | |a Background: Chagas disease, caused by the parasite Trypanosoma cruzi, represents a worldwide epidemiological, economic, and social problem. In the last decades, the trans-sialidase enzyme of Trypanosoma cruzi has been considered an attractive target for the development of new agents with potential trypanocidal activity. Objective: In this work, the aim was to find new potential non-sugar trans-sialidase inhibitors using benzoic acid as a scaffold. Methods: A structure-based virtual screening of the ZINC15 database was carried out. Additionally, the enzyme and trypanocidal activity of the selected compounds was determined. Results: The results of this work detected 487 compounds derived from benzoic acid as potential transsialidase inhibitors with a more promising binding energy value (< -7.7 kcal/mol) than the known inhibitor 2,3-dehydro-2-deoxy-N-acetylneuraminic acid (DANA). In particular, two lead compounds, V1 and V2, turned out to be promising trans-sialidase inhibitors. Even though the trypanocidal activity displayed was low, these compounds showed trans-sialidase inhibition values of 87.6% and 29.6%, respectively. Conclusion: Structure-based virtual screening using a molecular docking approach is a useful method for the identification of new trans-sialidase inhibitors | ||
| 700 | 1 | |a Paz-González, Alma Delia |e verfasserin |4 aut | |
| 700 | 1 | |a Juárez-Saldivar, Alfredo |e verfasserin |4 aut | |
| 700 | 1 | |a Uhrig, María Laura |e verfasserin |4 aut | |
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| 700 | 1 | |a Reyes-Arellano, Alicia |e verfasserin |4 aut | |
| 700 | 1 | |a Nogueda-Torres, Benjamín |e verfasserin |4 aut | |
| 700 | 1 | |a Rivera, Gildardo |e verfasserin |4 aut | |
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