Structure-based virtual screening of new benzoic acid derivatives as trypanosoma cruzi trans-sialidase inhibitors

VÁZQUEZ-JIMÉNEZ, LENCI KARINA; PAZ-GONZÁLEZ, ALMA DELIA; JUÁREZ-SALDIVAR, ALFREDO; UHRIG, MARÍA LAURA; AGUSTI, ROSALÍA; REYES-ARELLANO, ALICIA; NOGUEDA-TORRES, BENJAMÍN; RIVERA, GILDARDO

MEDICINAL CHEMISTRY

BENTHAM SCIENCE PUBL LTD

Año: 2021 vol. 17 p. 724 - 731

1573-4064

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 (