In Vitro Antigiardial Activity and In Silico Target Exploration of Quassinoids Isolated from Castela tortuosa Liebm.
5 affiliations
- 1Laboratorio de Productos Naturales, Área de Química, Departamento de Preparatoria Agrícola, Universidad Autónoma Chapingo, Chapingo 56230, Mexico
- 2Unidad de Investigación Médica en Farmacología, UMAE Hospital de Especialidades, 2° Piso CORSE Centro Médico Nacional Siglo XXI, IMSS, Ciudad de Mexico 06720, Mexico
- 3Escuela Superior de Medicina, Instituto Politécnico Nacional, Ciudad de Mexico 07738, Mexico
- 4Laboratorio de Inmunología, Departamento de Sistemas Biológicos, Universidad Autónoma Metropolitana Unidad Xochimilco, Calz. del Hueso 1100, Coapa, Villa Quietud, Coyoacán, Ciudad de Mexico 04960, Mexico
- 5Departamento de Química Orgánica, Facultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, Delegación Coyoacán 04510, Mexico
Abstract
Giardiasis is a parasitic disease for which there is a growing need to develop new therapeutic alternatives due to the adverse effects associated with first-line treatments such as metronidazole and the increasing emergence of resistant strains. In this study, the in vitro antigiardial activity of three quassinoids, chaparrin (1), amarolide (2), and chaparrinone (3), isolated from the stems of Castela tortuosa Liebm., was evaluated. The compounds were obtained from the methanolic extract through fractionation and chromatographic purification, and their antigiardial activity was determined against Giardia lamblia trophozoites. In addition, in silico studies were conducted to evaluate their physicochemical, pharmacokinetic, and toxicological properties, as well as molecular docking studies against actin, aldose reductase (ARL), and pyruvate: ferredoxin oxidoreductase (PFOR). Chaparrinone (3) exhibited the highest antigiardial activity, with an IC50 18.98 μg mL−1, whereas chaparrin (1) and amarolide (3) showed lower activity. Amarolide (2) exhibited the highest binding affinities toward the molecular targets, while chaparrin (1) showed the most favorable overall toxicological/ADME profile. Taken together, these findings highlight chaparrinone (3) as a quassinoid of interest for the development of new antigiardial agents and support the need for further enzymatic, pharmacokinetic, and in vivo studies to more precisely determine its therapeutic potential.
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BibTeX
@article{murrietadionicio2026vitro,
title = {{In Vitro Antigiardial Activity and In Silico Target Exploration of Quassinoids Isolated from Castela tortuosa Liebm.}},
author = {Ulises Murrieta-Dionicio and Fernando Calzada and Elizabeth Barbosa and Miguel Valdes and Jesica Ramirez-Santos and Benito Reyes-Trejo and Holber Zuleta-Prada and Lino Reyes},
journal = {International Journal of Molecular Sciences},
year = {2026},
month = sep,
doi = {10.3390/ijms27198733},
url = {https://www.mdpi.com/1422-0067/27/19/8733},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - In Vitro Antigiardial Activity and In Silico Target Exploration of Quassinoids Isolated from Castela tortuosa Liebm.
AU - Ulises Murrieta-Dionicio
AU - Fernando Calzada
AU - Elizabeth Barbosa
AU - Miguel Valdes
AU - Jesica Ramirez-Santos
AU - Benito Reyes-Trejo
AU - Holber Zuleta-Prada
AU - Lino Reyes
PY - 2026
DA - 2026/09/30
JO - International Journal of Molecular Sciences
DO - 10.3390/ijms27198733
UR - https://www.mdpi.com/1422-0067/27/19/8733
AB - Giardiasis is a parasitic disease for which there is a growing need to develop new therapeutic alternatives due to the adverse effects associated with first-line treatments such as metronidazole and the increasing emergence of resistant strains. In this study, the in vitro antigiardial activity of three quassinoids, chaparrin (1), amarolide (2), and chaparrinone (3), isolated from the stems of Castela tortuosa Liebm., was evaluated. The compounds were obtained from the methanolic extract through fractionation and chromatographic purification, and their antigiardial activity was determined against Giardia lamblia trophozoites. In addition, in silico studies were conducted to evaluate their physicochemical, pharmacokinetic, and toxicological properties, as well as molecular docking studies against actin, aldose reductase (ARL), and pyruvate: ferredoxin oxidoreductase (PFOR). Chaparrinone (3) exhibited the highest antigiardial activity, with an IC50 18.98 μg mL−1, whereas chaparrin (1) and amarolide (3) showed lower activity. Amarolide (2) exhibited the highest binding affinities toward the molecular targets, while chaparrin (1) showed the most favorable overall toxicological/ADME profile. Taken together, these findings highlight chaparrinone (3) as a quassinoid of interest for the development of new antigiardial agents and support the need for further enzymatic, pharmacokinetic, and in vivo studies to more precisely determine its therapeutic potential.
SN - 1422-0067
ER -