RT journal article
T1 Computational discovery of novel anthelmintic natural compounds from Agave Brittoniana trel. Spp. Brachypus
A1 González Castañeda, Yeniel
A1 Marrero Ponce, Yovani
A1 Guerra, José O.
A1 Echevarría Díaz, Yunaimy
A1 Pérez, Noel
A1 Pérez Giménez, Facundo
A1 Simonet Morales, Ana María
A1 Macías Domínguez, Francisco Antonio
A1 Nogueiras, Clara M.
A1 Olazabal, Ervelio
A1 Serrano, Hector
A2 Química Orgánica
K1 TOMOCOMD-CARDD Software
K1 QuBiLs-MAS
K1 nonstochastic and stochastic bond-based quadratic indices
K1 LDAbased QSAR model
K1 Computational Screening
K1 Anthelmintic Agent
K1 Agave brittoniana Trel. spp. Brachypus
K1 Fasciola hepatica
AB 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.
PB Centro de Biotecnologia y Biomedicina, Clinical Biotec. Universidad Católica del Oriente (UCO), Univesidad Yachay Tech
SN 1390-9347
YR 2022
FD 2022-11-15
LK http://hdl.handle.net/10498/29951
UL http://hdl.handle.net/10498/29951
LA eng
DS Repositorio Institucional de la Universidad de Cádiz
RD 05-nov-2026