@misc{10481/112243,
year = {2025},
month = {12},
url = {https://hdl.handle.net/10481/112243},
abstract = {Introducción: El cáncer colorrectal es una neoplasia frecuente. Cordyceps sinensis, medicina tradicional china, se ha reportado que tiene potencial terapéutico. Aunque sus compuestos activos y mecanismos moleculares no están del todo esclarecidos. Este estudio tuvo como objetivo explorar los posibles mecanismos frente al cáncer colorrectal mediante farmacología de redes, acoplamiento molecular y dinámica molecular.

Método: Se aplicó un enfoque integrador para identificar compuestos activos y proteínas diana centrales, realizar análisis GO y KEGG, y evaluar las interacciones de unión predichas y la estabilidad del complejo.

Resultados: Se identificaron cinco compuestos principales: ácido araquidónico, cerevisterol, acetato de linoleilo, colesterol y palmitato de colesterol. Las dianas incluyeron SRC, PIK3CA, PIK3CB, PTPN11, JAK2 y PTGS2. Los compuestos mostraron diferentes interacciones de unión predichas con estas dianas, con el colesterol formando el complejo más estable con la proteína central SRC. En contraste, la unión del cerevisterol se asoció con una mayor flexibilidad proteica.

Conclusiones: Los efectos terapéuticos de Cordyceps sinensis frente al cáncer colorrectal están mediados por compuestos activos, en especial el colesterol, que forma un complejo estable con SRC. Este estudio proporciona evidencia computacional inicial. El enfoque multi-ómico integrador aporta evidencia sobre sus acciones farmacológicas y resalta su potencial para el desarrollo de nuevos fármacos.},
abstract = {Introduction: Colorectal cancer is a prevalent malignancy, and Cordyceps sinensis, a traditional Chinese medicine, is reported to have therapeutic potential. However, the specific active compounds and their underlying molecular mechanisms remain to be fully understood. The objective of this study aimed to explore the potential mechanisms of Cordyceps sinensis against colorectal cancer by combining network pharmacology, molecular docking, and molecular dynamics simulations.

Method: We used an integrative approach of network pharmacology, molecular docking, and molecular dynamics simulations. Through these methods, we identified the major active compounds and their core target proteins, performed GO and KEGG enrichment analyses, and evaluated the predicted binding interactions and complex stability between the active compounds and key targets.

Results: We identified five major active compounds: arachidonic acid, cerevisterol, linoleyl acetate, cholesterol, and cholesteryl palmitate. The core targets of these compounds included SRC, PIK3CA, PIK3CB, PTPN11, JAK2, and PTGS2. The compounds exhibited different predicted binding interactions to these targets, with cholesterol forming the most stable complex to the core target SRC. In contrast, cerevisterol binding was associated with greater protein flexibility.

Conclusions: This study provides initial computational evidence that the therapeutic mechanisms of Cordyceps sinensis against colorectal cancer are mediated by its active compounds, particularly cholesterol, which forms a stable complex with the SRC protein. This integrative multi-omics approach offers valuable scientific evidence for the pharmacological actions of Cordyceps sinensis and underscores its potential for further drug development.},
organization = {Shaoguan University (SYJY20241050)},
publisher = {Universidad de Granada},
keywords = {Cordyceps sinensis},
keywords = {Cáncer colorrectal},
keywords = {Farmacología de redes},
keywords = {Colorectal cancer},
keywords = {Network pharmacology},
keywords = {Molecular docking},
title = {Multi-Omics and Molecular Dynamics Simulation Reveal the Therapeutic Mechanisms of Cordyceps sinensis against Colorectal Cancer},
doi = {10.30827/ars.v67i1.34769},
author = {Zhong, Xuemei and Wen, Jiaxin and Wei, Pengfei},
}