Wei Xu, Qin He, Wei Tanjun, Chen Taishan, Jing Cai, Xiao Cheng, Li Xianhai, Zhou Qing
Department of Pharmacy, Dazhou Integrated TCM and Western Medical Hospital, Dazhou, China.
Preventive Medicine Center, Dazhou Integrated TCM and Western Medical Hospital, Dazhou, China.
IET Syst Biol. 2025 Jan-Dec;19(1):e70029. doi: 10.1049/syb2.70029.
Kushen decoction (KSD), a traditional Chinese medicine, is extensively utilised for haemorrhoid treatment, yet its underlying mechanisms remain elusive. This study employs a systematic approach to elucidate the therapeutic mechanisms of KSD in haemorrhoid treatment by integrating network pharmacology, molecular docking and molecular dynamics simulation. A total of 788 active ingredients were identified from KSD, among which 623 intersected with 99 targets associated with haemorrhoids. Network pharmacology revealed quercetin, rhodionin and luteolin as key ingredients targeting 10 hub targets (CRP, PTGS2, ALB, CYP3A4, KLK3, TNF, MMP9, CYP1A2, CYP3A5 and CYP2C8) implicated in haemorrhoid pathology. Gene Ontology (GO) and Kyoto Encyclopaedia of Genes and Genomes (KEGG) analyses indicated the involvement of these targets in pathways such as cGMP-PKG signalling, tryptophan metabolism, steroid hormone biosynthesis and drug metabolism-cytochrome P450. Moreover, molecular docking and molecular dynamics simulations confirmed the binding solid affinity of key ingredients to hub targets. These findings suggest that KSD's therapeutic effects on haemorrhoids are mediated through symptom alleviation, anti-inflammatory actions and immune enhancement.
苦参汤（KSD）是一种中药，被广泛用于治疗痔疮，但其潜在机制仍不清楚。本研究采用系统方法，通过整合网络药理学、分子对接和分子动力学模拟，阐明KSD治疗痔疮的作用机制。从KSD中鉴定出788种活性成分，其中623种与99个与痔疮相关的靶点相交。网络药理学显示，槲皮素、紫堇灵和木犀草素是靶向10个枢纽靶点（CRP、PTGS2、ALB、CYP3A4、KLK3、TNF、MMP9、CYP1A2、CYP3A5和CYP2C8）的关键成分，这些靶点与痔疮病理有关。基因本体论（GO）和京都基因与基因组百科全书（KEGG）分析表明，这些靶点参与了cGMP-PKG信号传导、色氨酸代谢、类固醇激素生物合成和药物代谢-细胞色素P450等途径。此外，分子对接和分子动力学模拟证实了关键成分与枢纽靶点的结合亲和力。这些发现表明，KSD对痔疮的治疗作用是通过缓解症状、抗炎作用和增强免疫来介导的。
