基于网络药理学的紫穗槐挥发油抗肝细胞癌研究
Essential oils from Amorpha fruticosa against hepatocellular carcinoma based on network pharmacology.
作者信息
Liu Yixian, Zhang Xiaojun, Hao Jiacong, Zhao Ying, Zou Min, Chen Huiping, Zhang Jintao
机构信息
Henan Institute of Medical and Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, China.
出版信息
BMC Complement Med Ther. 2025 Jan 27;25(1):29. doi: 10.1186/s12906-025-04766-5.
BACKGROUND
Amorpha fruticosa was used for treating burn, ambustion, carbuncle, and eczema in the traditional Chinese medicine. Although more and more attention has been paid to its biological activity recently, the antitumor activities of the essential oils (EOs) extracted from its leaves (AFLEO) and flowers (AFFEO), and their molecular mechanisms have never been reported up to now. The objective of present study was to examine the chemical compositions of AFLEO and AFFEO, then investigate the effects and pharmacological mechanism of EOs against hepatocellular carcinoma (HCC).
METHODS
The chemical compositions of EOs were examined using gas chromatography-mass spectrometry (GC-MS). The inhibitory effect of the EOs on HCC was evaluated by MTT assay. The detected components of AFLEO and AFFEO were performed ADME screening to examine their drug-likeness. Then a PPI network, compound-target network, compound-target-pathway network, gene ontology, and KEGG enrichment for HCC were applied to identify the targets and pathways for AFLEO and AFFEO against HCC. Molecular docking of the main components and their targets was performed to predict the binding affinity. Western blotting was used to verify the results.
RESULTS
30 components were identified from AFLEO, while 22 components from AFFEO. Both AFLEO and AFFEO inhibited the proliferation of HCC cells in a time and dose-dependent manner. 10 compounds of AFLEO and 9 compounds of AFFEO were screened out for further analysis. 28 hub targets of AFLEO and 40 hub targets of AFFEO were detected by PPI network. KEGG analysis revealed that pathways in cancer, chemical carcinogenesis - receptor activation and proteoglycans in cancer were related to the EOs against HCC. Molecular docking confirmed that the main component of the EOs has high affinity to the targets of HCC.
CONCLUSIONS
AFLEO and AFFEO may suppress HCC by acting on multiple targets and regulating multiple pathways.
背景
紫穗槐在传统中药中用于治疗烧伤、烫伤、痈肿及湿疹。尽管近年来其生物活性越来越受到关注，但从其叶（AFLEO）和花（AFFEO）中提取的挥发油（EOs）的抗肿瘤活性及其分子机制迄今尚未见报道。本研究的目的是检测AFLEO和AFFEO的化学成分，然后研究挥发油对肝细胞癌（HCC）的作用及其药理机制。
方法
采用气相色谱-质谱联用（GC-MS）检测挥发油的化学成分。通过MTT法评估挥发油对肝癌细胞的抑制作用。对AFLEO和AFFEO的检测成分进行ADME筛选，以检查其类药性。然后应用肝癌的蛋白质-蛋白质相互作用（PPI）网络、化合物-靶点网络、化合物-靶点-通路网络、基因本体论和KEGG富集分析来确定AFLEO和AFFEO抗肝癌的靶点和通路。对主要成分及其靶点进行分子对接以预测结合亲和力。采用蛋白质免疫印迹法验证结果。
结果
从AFLEO中鉴定出30种成分，从AFFEO中鉴定出22种成分。AFLEO和AFFEO均能以时间和剂量依赖的方式抑制肝癌细胞的增殖。筛选出AFLEO的10种化合物和AFFEO的9种化合物进行进一步分析。通过PPI网络检测到AFLEO的28个枢纽靶点和AFFEO的40个枢纽靶点。KEGG分析显示，癌症通路、化学致癌作用-受体激活和癌症中的蛋白聚糖与挥发油抗肝癌有关。分子对接证实挥发油的主要成分与肝癌靶点具有高亲和力。
结论
AFLEO和AFFEO可能通过作用于多个靶点和调节多条通路来抑制肝癌。
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