Computational discovery of novel anthelmintic natural compounds from Agave Brittoniana trel. Spp. Brachypus

Yeniel González-Castañeda, Yovani Marrero-Ponce, Jose O. Guerra, Yunaimy Echevarría-Díaz, Noel Pérez, Facundo Pérez-Giménez, Ana M. Simonet, Francisco A. Macías, Clara M. Nogueiras, Ervelio Olazabal, Hector Serrano

Research output: Contribution to journalArticlepeer-review


Helminth infections are a medical problem in the world nowadays. This report used bond-based 2D quadratic indices, a bond-level QuBiLs-MAS molecular descriptor family, and Linear Discriminant Analysis (LDA) to obtain a quantitative linear model that discriminates between anthelmintic and non-anthelmintic drug-like organic-compounds. The model obtained correctly classified 87.46% and 81.82% of the training and external data sets, respectively. The developed model was used in a virtual screening to predict the biological activity of all chemicals (19) previously obtained and chemically characterized by some authors of this report from Agave brittoniana Trel. spp. Brachypus. The model identified several metabolites (12) as possible anthelmintics, and a group of 5 novel natural products was tested in an in vitro assay against Fasciola hepatica (100% effectivity at 500 µg/mL). Finally, the two best hits were evaluated in vivo in bald/c mice and the same helminth parasite using a 25 mg/kg dose. Compound 8 (Karatavinoside A) showed an efficacy of 92.2% in vivo. It is important to remark that this natural compound exhibits similar-to-superior activity as triclabendazole, the best human fasciolicide available in the market against Fasciola hepatica, resulting in a novel lead scaffold with anti-helminthic activity.

Original languageEnglish
Article number53
Issue number4
StatePublished - 2022


  • Agave brittoniana Trel. spp. Brachypus
  • Anthelmintic Agent
  • Computational Screening
  • Fasciola hepatica
  • LDA-based QSAR model
  • QuBiLs-MAS
  • nonstochastic and stochastic bond-based quadratic indices


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