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Integrated serum pharmacochemistry, network pharmacology, and pharmacokinetics to clarify the effective components and pharmacological mechanisms of the proprietary Chinese medicine Jinkui Shenqi Pill in treating kidney yang deficiency syndrome
Journal of Pharmaceutical and Biomedical Analysis ( IF 3.1 ) Pub Date : 2024-05-22 , DOI: 10.1016/j.jpba.2024.116251 Jinwei Gao 1 , Enyu Xu 2 , Hongjin Wang 3 , Lin Wang 4 , Shuoyu Chen 5 , Chongji Wang 5 , Fanhao Meng 4
Journal of Pharmaceutical and Biomedical Analysis ( IF 3.1 ) Pub Date : 2024-05-22 , DOI: 10.1016/j.jpba.2024.116251 Jinwei Gao 1 , Enyu Xu 2 , Hongjin Wang 3 , Lin Wang 4 , Shuoyu Chen 5 , Chongji Wang 5 , Fanhao Meng 4
Affiliation
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The proprietary Chinese medicine Jinkui Shenqi Pill (PCM-JKSQP) is a classic compound used for the effective clinical treatment of kidney yang deficiency syndrome (KYDS), a metabolic disease accompanied by kidney injury. However, its active ingredients and therapeutic mechanisms are not clear. This study employed serum pharmacochemistry, network pharmacology, and pharmacokinetics (PK) to identify the bioactive components of PCM-JKSQP and preliminarily clarify its mechanism in treating KYDS. One hundred and forty chemical components of PCM-JKSQP, 47 (20 parent compouds and 27 metabolites) of which were absorbed into the blood, were identified by ultra-high-performance liquid chromatography-quadrupole-orbitrap high-resolution mass spectrometry (--). The topological parameters of network pharmacology and high concentrations in blood found six parent components as PK markers (cinnamic acid, paeonol, loganin, morroniside, apigenin, and poricoic acid A). PK analysis further identified these six compounds as active ingredients. Protein-protein interaction (PPI) analysis and molecular docking simulation predicted and verified eight core targets (TP53, ESR1, CTNNB1, EP300, EGFR, AKT1, ERBB2, and TNF). Most were concentrated in the MAPK, HIF-1, and PI3K-AKT signaling pathways, indicating that these six active ingredients may mainly exert therapeutic effects through these three pathways via their core targets. The PK results also showed these six components were absorbed quickly, although cinnamic acid and paeonol were rapidly metabolized, with a short half-life and retention time. Loganin and morroniside did not have high peak concentrations, and apigenin and poricoic acid A had long retention times. This study provides a new overall perspective for exploring the bioactive components and mechanisms underlying the effects of PCM-JKSQP in treating KYDS.
中文翻译：
综合血清药物化学、网络药理学、药代动力学阐明中成药金匮肾气丸治疗肾阳虚证的有效成分及药理机制
中成药金匮肾气丸（PCM-JKSQP）是临床有效治疗肾阳虚证（KYDS）这种伴有肾脏损伤的代谢性疾病的经典复方。但其活性成分和治疗机制尚不清楚。本研究采用血清药物化学、网络药理学和药代动力学（PK）方法鉴定PCM-JKSQP的生物活性成分，初步阐明其治疗KYDS的机制。通过超高效液相色谱-四极杆轨道阱高分辨率质谱鉴定了 PCM-JKSQP 的 140 种化学成分，其中 47 种（20 种母体化合物和 27 种代谢物）被吸收到血液中。 ）。网络药理学拓扑参数和血液中高浓度发现六种母体成分作为 PK 标记（肉桂酸、丹皮酚、马钱素、莫诺苷、芹菜素和猪鬃酸 A）。 PK分析进一步鉴定出这六种化合物为活性成分。蛋白质-蛋白质相互作用 (PPI) 分析和分子对接模拟预测并验证了 8 个核心靶标（TP53、ESR1、CTNNB1、EP300、EGFR、AKT1、ERBB2 和 TNF）。大部分集中在MAPK、HIF-1和PI3K-AKT信号通路，表明这六种活性成分可能主要通过这三个通路通过其核心靶点发挥治疗作用。 PK结果还显示，尽管肉桂酸和丹皮酚代谢迅速，半衰期和保留时间短，但这六种成分吸收很快。马钱素和莫诺苷的峰浓度不高，芹菜素和猪苓酸A的保留时间较长。 该研究为探索PCM-JKSQP治疗KYDS的生物活性成分和机制提供了新的整体视角。
更新日期：2024-05-22
中文翻译：
综合血清药物化学、网络药理学、药代动力学阐明中成药金匮肾气丸治疗肾阳虚证的有效成分及药理机制
中成药金匮肾气丸（PCM-JKSQP）是临床有效治疗肾阳虚证（KYDS）这种伴有肾脏损伤的代谢性疾病的经典复方。但其活性成分和治疗机制尚不清楚。本研究采用血清药物化学、网络药理学和药代动力学（PK）方法鉴定PCM-JKSQP的生物活性成分，初步阐明其治疗KYDS的机制。通过超高效液相色谱-四极杆轨道阱高分辨率质谱鉴定了 PCM-JKSQP 的 140 种化学成分，其中 47 种（20 种母体化合物和 27 种代谢物）被吸收到血液中。 ）。网络药理学拓扑参数和血液中高浓度发现六种母体成分作为 PK 标记（肉桂酸、丹皮酚、马钱素、莫诺苷、芹菜素和猪鬃酸 A）。 PK分析进一步鉴定出这六种化合物为活性成分。蛋白质-蛋白质相互作用 (PPI) 分析和分子对接模拟预测并验证了 8 个核心靶标（TP53、ESR1、CTNNB1、EP300、EGFR、AKT1、ERBB2 和 TNF）。大部分集中在MAPK、HIF-1和PI3K-AKT信号通路，表明这六种活性成分可能主要通过这三个通路通过其核心靶点发挥治疗作用。 PK结果还显示，尽管肉桂酸和丹皮酚代谢迅速，半衰期和保留时间短，但这六种成分吸收很快。马钱素和莫诺苷的峰浓度不高，芹菜素和猪苓酸A的保留时间较长。 该研究为探索PCM-JKSQP治疗KYDS的生物活性成分和机制提供了新的整体视角。
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