Structure-Based Virtual Screening of New Benzoic Acid Derivatives as Trypanosoma cruzi Trans-sialidase Inhibitors
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net..
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 (Shariqah (United Arab Emirates)) - 17(2021), 7 vom: 29., Seite 724-731 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Vázquez-Jiménez, Lenci Karina [VerfasserIn] |
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| Links: |
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| Themen: |
8SKN0B0MIM |
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| Anmerkungen: |
Date Completed 03.09.2021 Date Revised 03.09.2021 published: Print Citation Status MEDLINE |
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| doi: |
10.2174/1573406416666200506084611 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM309541921 |
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| 245 | 1 | 0 | |a Structure-Based Virtual Screening of New Benzoic Acid Derivatives as Trypanosoma cruzi Trans-sialidase Inhibitors |
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| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net. | ||
| 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 | ||
| 520 | |a OBJECTIVE: In this work, the aim was to find new potential non-sugar trans-sialidase inhibitors using benzoic acid as a scaffold | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a CONCLUSION: Structure-based virtual screening using a molecular docking approach is a useful method for the identification of new trans-sialidase inhibitors | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Trypanosoma cruzi | |
| 650 | 4 | |a Virtual screening | |
| 650 | 4 | |a enzymatic inhibition. | |
| 650 | 4 | |a molecular docking | |
| 650 | 4 | |a trans-sialidase | |
| 650 | 4 | |a trypanocidal activity | |
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| 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 | |
| 700 | 1 | |a Agusti, Rosalía |e verfasserin |4 aut | |
| 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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