Qi Xiangjun, Xu Hongbin, Zhang Peng, Chen Guoming, Chen Zhiqiang, Fang Caishan, Lin Lizhu
The First Clinical Medical College of Guangzhou University of Chinese Medicine, Guangzhou 510405, China.
The First Affiliated Hospital of Guangzhou University of Chinese Medicine, Guangzhou 510405, China.
Evid Based Complement Alternat Med. 2021 Aug 2;2021:3905367. doi: 10.1155/2021/3905367. eCollection 2021.
Colorectal cancer (CRC) is one of the most common gastrointestinal tumors, which accounts for approximately 10% of all diagnosed cancers and cancer deaths worldwide per year. Herba (SBH) is one of the most frequently used traditional Chinese medicine (TCM) in the treatment of CRC. Although many experiments have been carried out to explain the mechanisms of SBH, the mechanisms of SBH have not been illuminated fully. Thus, we constructed a network pharmacology and molecular docking to investigate the mechanisms of SBH.
We adopted active constituent prescreening, target predicting, protein-protein interaction (PPI) analysis, Gene Ontology (GO) analysis, Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis, differentially expressed gene analysis, and molecular docking to establish a system pharmacology database of SBH against CRC.
A total of 64 active constituents of SBH were obtained and 377 targets were predicted, and the result indicated that quercetin, luteolin, wogonin, and apigenin were the main active constituents of SBH. Glucocorticoid receptor (NR3C1), pPhosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (PIK3CA), cellular tumor antigen p53 (TP53), transcription factor AP-1 (JUN), mitogen-activated protein kinase 1 (MAPK1), Myc protooncogene protein (MYC), cyclin-dependent kinase 1 (CDK1), and broad substrate specificity ATP-binding cassette transporter ABCG2 (ABCG2) were the major targets of SBH in the treatment of CRC. GO analysis illustrated that the core biological process regulated by SBH was the regulation of the cell cycle. Thirty pathways were presented and 8 pathways related to CRC were involved. Molecular docking presented the binding details of 3 key targets with 6 active constituents.
The mechanisms of SBH against CRC depend on the synergistic effect of multiple active constituents, multiple targets, and multiple pathways.
结直肠癌（CRC）是最常见的胃肠道肿瘤之一，约占全球每年所有确诊癌症及癌症死亡病例的10%。半枝莲（SBH）是治疗CRC最常用的传统中药之一。尽管已进行了许多实验来解释SBH的作用机制，但尚未完全阐明。因此，我们构建了网络药理学和分子对接方法来研究SBH的作用机制。
我们采用活性成分预筛选、靶点预测、蛋白质-蛋白质相互作用（PPI）分析、基因本体论（GO）分析、京都基因与基因组百科全书（KEGG）分析、差异表达基因分析和分子对接，建立了SBH抗CRC的系统药理学数据库。
共获得SBH的64种活性成分，预测出377个靶点，结果表明槲皮素、木犀草素、汉黄芩素和芹菜素是SBH的主要活性成分。糖皮质激素受体（NR3C1）、磷脂酰肌醇-4,5-二磷酸3-激酶催化亚基α异构体（PIK3CA）、细胞肿瘤抗原p53（TP53）、转录因子AP-1（JUN）、丝裂原活化蛋白激酶1（MAPK1）、原癌基因Myc蛋白（MYC）、细胞周期蛋白依赖性激酶1（CDK1）和广谱底物特异性ATP结合盒转运蛋白ABCG2（ABCG2）是SBH治疗CRC的主要靶点。GO分析表明，SBH调节的核心生物学过程是细胞周期调控。呈现了30条通路，其中8条与CRC相关。分子对接展示了3个关键靶点与6种活性成分的结合细节。
SBH抗CRC的机制取决于多种活性成分、多个靶点和多条通路的协同作用。
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