基于系统生物学、分子对接、分子动力学模拟研究，探讨牡荆素和阿司匹林联合作用对结直肠癌的潜在调控机制。
The underlying regulatory mechanisms of colorectal carcinoma by combining Vitexin and Aspirin: based on systems biology, molecular docking, molecular dynamics simulation, and study.
机构信息
Department of Clinical Pharmacy, Sanming First Hospital, Affiliated Hospital of Fujian Medical University, Sanming, Fujian, China.
Department of Chinese Medicine and Anorectology, Sanming First Hospital, Affiliated Hospital of Fujian Medical University, Sanming, Fujian, China.
出版信息
Front Endocrinol (Lausanne). 2023 Jul 26;14:1147132. doi: 10.3389/fendo.2023.1147132. eCollection 2023.
INTRODUCTION
Colorectal cancer (CRC) is a highly prevalent digestive system malignancy. Aspirin is currently one of the most promising chemopreventive agents for CRC, and the combination of aspirin and natural compounds helps to enhance the anticancer activity of aspirin. Natural flavonoids like vitexin have an anticancer activity focusing on colorectal carcinoma.
METHODS
This study investigated the potential mechanism of action of the novel combination of vitexin and aspirin against colorectal cancer through network pharmacology, molecular docking, molecular dynamics simulation, and experiments.
RESULTS
The results of network pharmacology suggested that vitexin and aspirin regulate multiple signaling pathways through various target proteins such as NFKB1, PTGS2 (COX-2), MAPK1, MAPK3, and TP53. Cellular experiments revealed that the combined effect of vitexin and aspirin significantly inhibited HT-29 cell growth. Vitexin dose-dependently inhibited COX-2 expression in cells and enhanced the down-regulation of COX-2 and NF-κB expression in colorectal cancer cells by aspirin.
DISCUSSION
This study provides a pharmacodynamic material and theoretical basis for applying agents against colorectal cancer to delay the development of drug resistance and improve the prognosis of cancer patients.
简介
结直肠癌（CRC）是一种高发的消化系统恶性肿瘤。阿司匹林是目前最有前途的 CRC 化学预防药物之一，阿司匹林与天然化合物的联合使用有助于增强阿司匹林的抗癌活性。类黄酮等天然黄酮具有针对结直肠癌细胞的抗癌活性。
方法
本研究通过网络药理学、分子对接、分子动力学模拟和实验，探讨了新型 vitexin 和阿司匹林联合治疗结直肠癌的潜在作用机制。
结果
网络药理学的结果表明，vitexin 和阿司匹林通过各种靶蛋白（如 NFKB1、PTGS2（COX-2）、MAPK1、MAPK3 和 TP53）调节多种信号通路。细胞实验表明，vitexin 和阿司匹林的联合作用显著抑制 HT-29 细胞生长。vitexin 呈剂量依赖性抑制细胞中的 COX-2 表达，并增强阿司匹林对结直肠癌细胞中 COX-2 和 NF-κB 表达的下调作用。
讨论
本研究为应用抗结直肠癌药物提供了药效学物质和理论基础，以延缓耐药性的发展并改善癌症患者的预后。
Zotero 插件