2. Academic Validation
  3. The giardicidal activity of lobendazole, fabomotizole, tenatoprazole and ipriflavone: A ligand-based virtual screening and in vitro study

The giardicidal activity of lobendazole, fabomotizole, tenatoprazole and ipriflavone: A ligand-based virtual screening and in vitro study

  • Eur J Med Chem. 2021 Feb 5;211:113110. doi: 10.1016/j.ejmech.2020.113110.
Jaime Pérez-Villanueva 1,  Lilián Yépez-Mulia 2,  Karen Rodríguez-Villar 3,  Francisco Cortés-Benítez 4,  Juan Francisco Palacios-Espinosa 4,  Olivia Soria-Arteche 4
Affiliations

Affiliations

  • 1 Departamento de Sistemas Biológicos, División de Ciencias Biológicas y de La Salud, Universidad Autónoma Metropolitana-Xochimilco (UAM-X), Ciudad de México, 04960, Mexico. Electronic address: jpvillanueva@correo.xoc.uam.mx.
  • 2 Unidad de Investigación Médica en Enfermedades Infecciosas y Parasitarias, UMAE Hospital de Pediatría, Centro Médico Siglo XXI, Instituto Mexicano Del Seguro Social, Ciudad de México, 06720, Mexico.
  • 3 Doctorado en Ciencias Biológicas y de La Salud, Universidad Autónoma Metropolitana (UAM), Ciudad de México, 04960, Mexico.
  • 4 Departamento de Sistemas Biológicos, División de Ciencias Biológicas y de La Salud, Universidad Autónoma Metropolitana-Xochimilco (UAM-X), Ciudad de México, 04960, Mexico.
PMID: 33360795 DOI: 10.1016/j.ejmech.2020.113110
Abstract

A ligand-based virtual screening study to search for giardicidal compounds on a 6551 ChEMBL drugs database was carried out using molecular similarity. Three fingerprints implemented in MayaChemTools with different design and validated by ROC curves, were used. Twelve compounds were retrieved from this screening, from which, four representative compounds were selected to carry out biological assays. Whereas two compounds were commercially available, the additional two compounds were synthesized during the development of this work. The biological assays revealed that the compounds possess in vitro activity against five strains of Giardia intestinalis, each with different susceptibility/resistance rates to metronidazole, albendazole and nitazoxanide. Particularly, tenatoprazole showed the best effect against the WB and IMSS strains. Furthermore, fabomotizole, tenatoprazole and ipriflavone showed a higher activity against resistant strains than the reference drugs: metronidazole, albendazole and nitazoxanide.

Keywords

Fabomotizole; Giardia intestinalis; Ipriflavone; Lobendazole; Tenatoprazole; Virtual screening.

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