Structure-based virtual screening of new benzoic acid derivatives as trypanosoma 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

Research output: Contribution to journalArticlepeer-review

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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 trans-sialidase inhibitors with a more promising binding energy value (<-7.7 kcal/mol) than the known inhibi-tor 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.

Original languageEnglish
Pages (from-to)724-731
Number of pages8
JournalMedicinal Chemistry
Issue number7
StatePublished - 2021


  • Enzymatic inhibi-tion
  • Molecular docking
  • Trans-sialidase
  • Trypanocidal activity
  • Trypanosoma cruzi
  • Virtual screening


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