Theobroma cacao is an economically important tropical-fruit tree where chocolate is obtained, and it is used as traditional medicine worldwide against several diseases. In the present study, in vivo model and computational biology approaches were used to elucidate the potential mechanisms of T. cacao in the treatment of diarrhea. The antidiarrheal and intestinal motility activity was conducted using an animal model induced diarrhea with MgSO4. In addition, an OECD acute oral toxicity test was carried out. Prediction analysis of the bioactive effects of T. cacao against diarrhea symptoms were carried out applying functional enrichment analysis, protein-protein interaction, ADME and drug-likeness analysis, and molecular docking. The analysis of the compound-target- pathway-antidiarrheal mechanism relationships was performed in Cytoscape. T. cacao (200 mg/kg) effectively inhibited diarrhea in mice, significantly lowering the diarrheal stools and intestinal motility, without toxicity signs. Gene set enrichment, molecular docking, and network pharmacology revealed 13 T. cacao compounds targeting 12 proteins that regulate 11 signaling pathways related to diarrhea. According to our research results, the T. cacao antidiarrheal effect could be due to the therapeutic action of quercetin, luteolin, and deoxyclovamide compounds on the ABCB1, ABCG2, CYP3A4, EGFR, ERBB2, IL6, SI, and SLC10A2 genes, related to Carbohydrate digestion and absorption, Bladder cancer, Bile secretion and Graft-versus-host disease as the most significant signaling pathways.
| Published in | Journal of Diseases and Medicinal Plants (Volume 9, Issue 1) |
| DOI | 10.11648/j.jdmp.20230901.12 |
| Page(s) | 7-20 |
| Creative Commons |
This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited. |
| Copyright |
Copyright © The Author(s), 2023. Published by Science Publishing Group |
Antidiarrheal Effect, Mechanism, Signaling Pathways, Theobroma cacao
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APA Style
Maria Fernanda Marin, Jose Guillermo Mejía, Alberto Gabriel Flores, Ana Karla Cuchilla, Miguel Angel Moreno. (2023). Integrating In Vivo Model, Molecular Docking and Network Pharmacology to Determine the Mechanism of Theobroma cacao Seed in Treatment of Diarrheal. Journal of Diseases and Medicinal Plants, 9(1), 7-20. https://doi.org/10.11648/j.jdmp.20230901.12
ACS Style
Maria Fernanda Marin; Jose Guillermo Mejía; Alberto Gabriel Flores; Ana Karla Cuchilla; Miguel Angel Moreno. Integrating In Vivo Model, Molecular Docking and Network Pharmacology to Determine the Mechanism of Theobroma cacao Seed in Treatment of Diarrheal. J. Dis. Med. Plants 2023, 9(1), 7-20. doi: 10.11648/j.jdmp.20230901.12
AMA Style
Maria Fernanda Marin, Jose Guillermo Mejía, Alberto Gabriel Flores, Ana Karla Cuchilla, Miguel Angel Moreno. Integrating In Vivo Model, Molecular Docking and Network Pharmacology to Determine the Mechanism of Theobroma cacao Seed in Treatment of Diarrheal. J Dis Med Plants. 2023;9(1):7-20. doi: 10.11648/j.jdmp.20230901.12
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Download@article{10.11648/j.jdmp.20230901.12,
author = {Maria Fernanda Marin and Jose Guillermo Mejía and Alberto Gabriel Flores and Ana Karla Cuchilla and Miguel Angel Moreno},
title = {Integrating In Vivo Model, Molecular Docking and Network Pharmacology to Determine the Mechanism of Theobroma cacao Seed in Treatment of Diarrheal},
journal = {Journal of Diseases and Medicinal Plants},
volume = {9},
number = {1},
pages = {7-20},
doi = {10.11648/j.jdmp.20230901.12},
url = {https://doi.org/10.11648/j.jdmp.20230901.12},
eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.jdmp.20230901.12},
abstract = {Theobroma cacao is an economically important tropical-fruit tree where chocolate is obtained, and it is used as traditional medicine worldwide against several diseases. In the present study, in vivo model and computational biology approaches were used to elucidate the potential mechanisms of T. cacao in the treatment of diarrhea. The antidiarrheal and intestinal motility activity was conducted using an animal model induced diarrhea with MgSO4. In addition, an OECD acute oral toxicity test was carried out. Prediction analysis of the bioactive effects of T. cacao against diarrhea symptoms were carried out applying functional enrichment analysis, protein-protein interaction, ADME and drug-likeness analysis, and molecular docking. The analysis of the compound-target- pathway-antidiarrheal mechanism relationships was performed in Cytoscape. T. cacao (200 mg/kg) effectively inhibited diarrhea in mice, significantly lowering the diarrheal stools and intestinal motility, without toxicity signs. Gene set enrichment, molecular docking, and network pharmacology revealed 13 T. cacao compounds targeting 12 proteins that regulate 11 signaling pathways related to diarrhea. According to our research results, the T. cacao antidiarrheal effect could be due to the therapeutic action of quercetin, luteolin, and deoxyclovamide compounds on the ABCB1, ABCG2, CYP3A4, EGFR, ERBB2, IL6, SI, and SLC10A2 genes, related to Carbohydrate digestion and absorption, Bladder cancer, Bile secretion and Graft-versus-host disease as the most significant signaling pathways.},
year = {2023}
}
TY - JOUR T1 - Integrating In Vivo Model, Molecular Docking and Network Pharmacology to Determine the Mechanism of Theobroma cacao Seed in Treatment of Diarrheal AU - Maria Fernanda Marin AU - Jose Guillermo Mejía AU - Alberto Gabriel Flores AU - Ana Karla Cuchilla AU - Miguel Angel Moreno Y1 - 2023/03/03 PY - 2023 N1 - https://doi.org/10.11648/j.jdmp.20230901.12 DO - 10.11648/j.jdmp.20230901.12 T2 - Journal of Diseases and Medicinal Plants JF - Journal of Diseases and Medicinal Plants JO - Journal of Diseases and Medicinal Plants SP - 7 EP - 20 PB - Science Publishing Group SN - 2469-8210 UR - https://doi.org/10.11648/j.jdmp.20230901.12 AB - Theobroma cacao is an economically important tropical-fruit tree where chocolate is obtained, and it is used as traditional medicine worldwide against several diseases. In the present study, in vivo model and computational biology approaches were used to elucidate the potential mechanisms of T. cacao in the treatment of diarrhea. The antidiarrheal and intestinal motility activity was conducted using an animal model induced diarrhea with MgSO4. In addition, an OECD acute oral toxicity test was carried out. Prediction analysis of the bioactive effects of T. cacao against diarrhea symptoms were carried out applying functional enrichment analysis, protein-protein interaction, ADME and drug-likeness analysis, and molecular docking. The analysis of the compound-target- pathway-antidiarrheal mechanism relationships was performed in Cytoscape. T. cacao (200 mg/kg) effectively inhibited diarrhea in mice, significantly lowering the diarrheal stools and intestinal motility, without toxicity signs. Gene set enrichment, molecular docking, and network pharmacology revealed 13 T. cacao compounds targeting 12 proteins that regulate 11 signaling pathways related to diarrhea. According to our research results, the T. cacao antidiarrheal effect could be due to the therapeutic action of quercetin, luteolin, and deoxyclovamide compounds on the ABCB1, ABCG2, CYP3A4, EGFR, ERBB2, IL6, SI, and SLC10A2 genes, related to Carbohydrate digestion and absorption, Bladder cancer, Bile secretion and Graft-versus-host disease as the most significant signaling pathways. VL - 9 IS - 1 ER -
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