Kurmi Sagar, Majhi Rita, Tayara Hilal, Chong Kil To
Department of Electronics and Information Engineering, Jeonbuk National University, Jeonju-si 54896, Jeollabuk-do, Republic of Korea.
School of International Engineering and Science, Jeonbuk National University, Jeonju-si 54896, Jeollabuk-do, Republic of Korea.
Pharmaceuticals (Basel). 2025 Apr 28;18(5):648. doi: 10.3390/ph18050648.
: Ginseng has been a traditional remedy for centuries, known for its diverse benefits such as anti-inflammation, antioxidant, bactericidal, fungicidal antidiabetic, and anticancer effects. This study employs a network pharmacology approach with molecular dynamics simulation to investigate the potential mechanisms through which ginseng-derived compounds control hypertension. : The total of 70 bioactive compounds were identified from the literature and classified as ginsenosides, which fall under Protopanaxadiol-type ginsenosides, Protopanaxatriol-type ginsenosides, and Ocotillol-type saponins. The target proteins related to hypertension were collected from the drug bank, and interactions between proteins network were examined using STRING 12.0 and Cytoscape 3.10.1. Bioinformatics tools were used to analyze the biological enrichment of genes. The core targets extracted through network pharmacology were subjected to molecular docking studies. Similarly, the docking score below -6.0 kcal/mol was further visualized by performing molecular dynamics simulation to see the binding affinity between the complexes. Finally, pharmacokinetics and toxicity of the compounds were evaluated using computational tools. : Molecular docking and simulation results revealed that Floralquinquenoside C, Ginsenoside Rg6, Notoginsenoside T1, and Floralquinquenoside B exhibited strong binding and stability with Angiotensin-converting enzyme (ACE) and Carbonic Anhydrase-I (CA-I), which alters the renin-angiotensin system, calcium signaling pathway, adrenergic signaling in cardiomyocytes, c-GMP-PKG signaling pathway, etc., to regulate high blood pressure. : The results show that the phytochemicals from ginseng could act as potential candidates for the management of hypertension, which may help minimize the side effects caused by synthetic anti-hypertensive drugs available on the market.
几个世纪以来，人参一直是一种传统药物，因其具有抗炎、抗氧化、杀菌、抗真菌、抗糖尿病和抗癌等多种功效而闻名。本研究采用网络药理学方法结合分子动力学模拟，以探究人参衍生化合物控制高血压的潜在机制。
从文献中鉴定出总共70种生物活性化合物，并将其归类为人参皂苷，这些人参皂苷可分为原人参二醇型人参皂苷、原人参三醇型人参皂苷和奥克梯隆型皂苷。从药物银行收集与高血压相关的靶蛋白，并使用STRING 12.0和Cytoscape 3.10.1检查蛋白质网络之间的相互作用。利用生物信息学工具分析基因的生物富集情况。对通过网络药理学提取的核心靶点进行分子对接研究。同样，通过进行分子动力学模拟进一步可视化对接分数低于-6.0 kcal/mol的情况，以观察复合物之间的结合亲和力。最后，使用计算工具评估化合物的药代动力学和毒性。
分子对接和模拟结果表明，花旗参五醇苷C、人参皂苷Rg6、三七皂苷T1和花旗参二醇苷B与血管紧张素转换酶（ACE）和碳酸酐酶-I（CA-I）表现出强烈的结合和稳定性，这会改变肾素-血管紧张素系统、钙信号通路、心肌细胞中的肾上腺素能信号、c-GMP-PKG信号通路等，从而调节高血压。
结果表明，人参中的植物化学物质可能是治疗高血压的潜在候选药物，这可能有助于将市场上现有合成抗高血压药物引起的副作用降至最低。
