
Chinese General Practice ›› 2026, Vol. 29 ›› Issue (36): 5409-5419.DOI: 10.12114/j.issn.1007-9572.2023.0702
• Original Research·Research Trends of Traditional Chinese Medicine • Previous Articles
Received:2025-05-20
Revised:2026-03-26
Published:2026-12-20
Online:2026-10-30
Contact:
LI Shuling
通讯作者:
李淑玲
作者简介:作者贡献:
李淑玲提出研究思路、命题,负责设计与优化研究方案;杨开燕负责数据收集、清洗及统计学分析,进行图表绘制等;杨开燕、李淑玲负责论文的最终修订,对论文整体负责;杨开燕、魏惠平、甑小龙负责论文撰写;寇宗莉、王新强、王洁、徐鑫负责论文修订。
基金资助:CLC Number:
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URL: https://www.chinagp.net/EN/10.12114/j.issn.1007-9572.2023.0702
| 药物 | MOL ID | 主要生物活性化合物 | OB(%) | DL |
|---|---|---|---|---|
| 当归 | MOL000358 | β-谷甾醇 | 36.91 | 0.75 |
| 当归 | MOL000449 | 豆甾醇 | 43.83 | 0.76 |
| 红芪 | MOL011076 | 美迪紫檀素 | 60.46 | 0.34 |
| 红芪 | MOL011078 | 3',7-二羟基-4'-甲氧基-异黄酮 | 50.70 | 0.24 |
| 红芪 | MOL001792 | 甘草素 | 32.76 | 0.18 |
| 红芪 | MOL000358 | β-谷甾醇 | 36.91 | 0.75 |
| 红芪 | MOL000392 | 芒柄花素 | 69.67 | 0.21 |
| 红芪 | MOL000417 | 毛蕊异黄酮 | 47.75 | 0.24 |
| 红芪 | MOL004328 | 柚皮素 | 59.29 | 0.21 |
| 红芪 | MOL000449 | 豆甾醇 | 43.83 | 0.76 |
| 红芪 | MOL004941 | (2R)-7-羟基-2-(4-羟基苯基)色-4-酮 | 71.12 | 0.18 |
| 红芪 | MOL000500 | 维斯体素 | 74.66 | 0.21 |
| 红芪 | MOL005575 | 龙胆山酮酚 | 72.82 | 0.27 |
| 红芪 | MOL008173 | 胡萝卜苷 | 36.91 | 0.75 |
| 红芪 | MOL000098 | 槲皮素 | 46.43 | 0.28 |
Table 1 The major bioactive compounds in Chinese herbal pair of Danggui-Hongqi
| 药物 | MOL ID | 主要生物活性化合物 | OB(%) | DL |
|---|---|---|---|---|
| 当归 | MOL000358 | β-谷甾醇 | 36.91 | 0.75 |
| 当归 | MOL000449 | 豆甾醇 | 43.83 | 0.76 |
| 红芪 | MOL011076 | 美迪紫檀素 | 60.46 | 0.34 |
| 红芪 | MOL011078 | 3',7-二羟基-4'-甲氧基-异黄酮 | 50.70 | 0.24 |
| 红芪 | MOL001792 | 甘草素 | 32.76 | 0.18 |
| 红芪 | MOL000358 | β-谷甾醇 | 36.91 | 0.75 |
| 红芪 | MOL000392 | 芒柄花素 | 69.67 | 0.21 |
| 红芪 | MOL000417 | 毛蕊异黄酮 | 47.75 | 0.24 |
| 红芪 | MOL004328 | 柚皮素 | 59.29 | 0.21 |
| 红芪 | MOL000449 | 豆甾醇 | 43.83 | 0.76 |
| 红芪 | MOL004941 | (2R)-7-羟基-2-(4-羟基苯基)色-4-酮 | 71.12 | 0.18 |
| 红芪 | MOL000500 | 维斯体素 | 74.66 | 0.21 |
| 红芪 | MOL005575 | 龙胆山酮酚 | 72.82 | 0.27 |
| 红芪 | MOL008173 | 胡萝卜苷 | 36.91 | 0.75 |
| 红芪 | MOL000098 | 槲皮素 | 46.43 | 0.28 |
| 蛋白 | PDB ID | 蛋白名称 | 度值 |
|---|---|---|---|
| MAPK3 | Q16644 | 丝裂原活化蛋白激酶3 | 24 |
| JUN | P05412 | Jun原癌基因 | 23 |
| MAPK1 | P28482 | 丝裂原活化蛋白激酶1 | 23 |
| RELA | Q04206 | V-rel网状内皮细胞病毒癌基因同源物A | 20 |
| MAPK14 | Q16539 | 丝裂原活化蛋白激酶14 | 19 |
| TP53 | P04637 | 肿瘤蛋白p53 | 19 |
| AKT1 | P31749 | 丝氨酸/苏氨酸激酶1 | 16 |
| MYC | P01106 | 骨髓细胞瘤癌基因 | 16 |
| FOS | P01100 | Fos原癌基因 | 16 |
| TNF | P01375 | 肿瘤坏死因子 | 15 |
| RB1 | P06400 | 视网膜母细胞瘤基因 | 13 |
| HIF1A | Q16665 | 缺氧诱导因子1亚基α | 13 |
| STAT1 | P42224 | 信号转导与转录激活因子1 | 12 |
Table 2 Core proteins in anti-myocardial fibrosis of Chinese herbal pair of Danggui-Hongqi
| 蛋白 | PDB ID | 蛋白名称 | 度值 |
|---|---|---|---|
| MAPK3 | Q16644 | 丝裂原活化蛋白激酶3 | 24 |
| JUN | P05412 | Jun原癌基因 | 23 |
| MAPK1 | P28482 | 丝裂原活化蛋白激酶1 | 23 |
| RELA | Q04206 | V-rel网状内皮细胞病毒癌基因同源物A | 20 |
| MAPK14 | Q16539 | 丝裂原活化蛋白激酶14 | 19 |
| TP53 | P04637 | 肿瘤蛋白p53 | 19 |
| AKT1 | P31749 | 丝氨酸/苏氨酸激酶1 | 16 |
| MYC | P01106 | 骨髓细胞瘤癌基因 | 16 |
| FOS | P01100 | Fos原癌基因 | 16 |
| TNF | P01375 | 肿瘤坏死因子 | 15 |
| RB1 | P06400 | 视网膜母细胞瘤基因 | 13 |
| HIF1A | Q16665 | 缺氧诱导因子1亚基α | 13 |
| STAT1 | P42224 | 信号转导与转录激活因子1 | 12 |
| 信号通路ID | 信号通路 | 基因ID | 基因计数 |
|---|---|---|---|
| hsa04933 | 高级糖基化终末产物-受体(AGE-RAGE)信号通路 | MAPK10/MAPK14/BCL2/BAX/JUN/CASP3/PRKCA/RELA/AKT1/MAPK3/MAPK1/VEGFA/CCND1/MMP2/TNF/IL6/STAT1/F3/ICAM1/IL1B/CCL2/SELE/VCAM1/CXCL8/PRKCB/NOS3/THBD/SERPINE1/COL1A1/IL1A/COL3A1 | 31 |
| hsa05417 | 脂质和动脉粥样硬化信号通路 | RXRA/MAPK10/PPARG/MAPK14/GSK3B/BCL2/BAX/CASP9/JUN/CASP3/CASP8/PRKCA/RELA/AKT1/MAPK3/MAPK1/LDLR/APOB/MMP3/BCL2L1/FOS/MMP9/TNF/IL6/TP53/NFKBIA/MMP1/CYP1A1/ICAM1/IL1B/CCL2/SELE/VCAM1/CXCL8/NOS3/NCF1/NFE2L2/CXCL2/CHUK/CD40LG | 40 |
| hsa05418 | 流体剪切应力和动脉粥样硬化信号通路 | MAPK10/MAPK14/BCL2/JUN/RELA/AKT1/GSTP1/VEGFA/FOS/MMP2/MMP9/TNF/TP53/HMOX1/CAV1/ICAM1/IL1B/CCL2/SELE/VCAM1/NOS3/PLAT/THBD/IFNG/IL1A/NCF1/NFE2L2/NQO1/CHUK/GSTM1 | 30 |
| hsa05161 | 肝炎B途径 | MAPK10/CCNA2/MAPK14/BCL2/BAX/CASP9/JUN/CASP3/CASP8/PRKCA/RELA/AKT1/MAPK3/MAPK1/FOS/CDKN1A/MMP9/RB1/TNF/IL6/TP53/ELK1/NFKBIA/RAF1/STAT1/MYC/CXCL8/PRKCB/BIRC5/CHUK/E2F1 | 31 |
| hsa04657 | IL-17信号通路 | PTGS2/MAPK10/MAPK14/GSK3B/JUN/CASP3/CASP8/IL4/RELA/MAPK3/MAPK1/MMP3/FOS/MMP9/TNF/IL6/NFKBIA/MMP1/IL1B/CCL2/CXCL8/IFNG/CXCL2/CXCL10/CHUK | 25 |
| hsa05207 | 化学致癌作用-受体激活途径 | ESR1/RXRA/ADRB2/ESR2/PGR/BCL2/JUN/PRKCA/AR/RELA/AKT1/MAPK3/MAPK1/PPARA/ADRB1/EGFR/VEGFA/CCND1/FOS/EGF/RB1/RAF1/CYP3A4/CYP1A2/MYC/CYP1A1/PRKCB/BIRC5/CYP1B1/AHR/E2F1/GSTM1 | 32 |
| hsa05215 | 前列腺癌途径 | GSK3B/BCL2/CASP9/AR/RELA/AKT1/MAPK3/MAPK1/GSTP1/PLAU/MMP3/EGFR/CCND1/CDKN1A/MMP9/EGF/RB1/TP53/NFKBIA/RAF1/ERBB2/PLAT/CHUK/E2F1 | 24 |
| hsa05219 | 膀胱癌途径 | MAPK3/MAPK1/EGFR/VEGFA/CCND1/CDKN1A/MMP2/MMP9/EGF/RB1/TP53/RAF1/MMP1/ERBB2/MYC/CXCL8/RASSF1/E2F1 | 18 |
| hsa04668 | TNF信号通路 | PTGS2/MAPK10/MAPK14/JUN/CASP3/CASP8/RELA/AKT1/MAPK3/MAPK1/MMP3/FOS/MMP9/TNF/IL6/NFKBIA/ICAM1/IL1B/CCL2/SELE/VCAM1/CXCL2/CXCL10/CHUK/IRF1 | 25 |
| hsa05160 | 肝炎C途径 | RXRA/GSK3B/BAX/CASP9/CASP3/CASP8/RELA/AKT1/MAPK3/MAPK1/LDLR/PPARA/EGFR/CCND1/CDKN1A/EGF/RB1/TNF/TP53/NFKBIA/RAF1/STAT1/MYC/IFNG/CLDN4/CXCL10/CHUK/E2F1 | 28 |
| hsa05167 | 卡波西肉瘤相关疱疹病毒感染途径 | PTGS2/MAPK10/MAPK14/GSK3B/BAX/CASP9/JUN/CASP3/CASP8/RELA/AKT1/MAPK3/MAPK1/VEGFA/CCND1/FOS/CDKN1A/RB1/IL6/TP53/NFKBIA/RAF1/HIF1A/STAT1/MYC/ICAM1/CXCL8/CXCL2/CHUK/E2F1 | 30 |
| hsa05163 | 人类巨细胞病毒感染途径 | PTGS2/MAPK14/GSK3B/BAX/CASP9/CASP3/CASP8/PRKCA/RELA/AKT1/MAPK3/MAPK1/EGFR/VEGFA/CCND1/CDKN1A/RB1/TNF/IL6/TP53/ELK1/NFKBIA/RAF1/MYC/IL1B/CCL2/PTGER3/CXCL8/PRKCB/CHUK/E2F1 | 31 |
| hsa05212 | 胰腺癌途径 | MAPK10/BAX/CASP9/RELA/AKT1/MAPK3/MAPK1/EGFR/VEGFA/CCND1/BCL2L1/CDKN1A/EGF/RB1/TP53/RAF1/STAT1/ERBB2/CHUK/E2F1 | 20 |
| hsa01522 | 内分泌抵抗途径 | ESR1/ESR2/MAPK10/MAPK14/BCL2/BAX/JUN/AKT1/MAPK3/MAPK1/EGFR/CCND1/FOS/CDKN1A/MMP2/MMP9/RB1/TP53/RAF1/ERBB2/E2F1 | 21 |
| hsa05223 | 非小细胞肺癌途径 | RXRA/BAX/CASP9/PRKCA/AKT1/MAPK3/MAPK1/EGFR/CCND1/CDKN1A/EGF/RB1/TP53/RAF1/ERBB2/PRKCB/RASSF1/E2F1 | 18 |
| hsa05210 | 结直肠癌途径 | MAPK10/GSK3B/BCL2/BAX/CASP9/JUN/CASP3/AKT1/MAPK3/MAPK1/EGFR/CCND1/FOS/CDKN1A/EGF/TP53/RAF1/MYC/BIRC5 | 19 |
| hsa05142 | 美洲锥虫病途径 | MAPK10/MAPK14/JUN/CASP8/RELA/AKT1/MAPK3/MAPK1/FOS/IL10/TNF/IL6/NFKBIA/IL1B/CCL2/CXCL8/IL2/SERPINE1/IFNG/CHUK | 20 |
| hsa05140 | 利什曼病途径 | PTGS2/MAPK14/JUN/IL4/RELA/MAPK3/MAPK1/FOS/IL10/TNF/ELK1/NFKBIA/STAT1/IL1B/PRKCB/IFNG/IL1A/NCF1 | 18 |
| hsa05208 | 化学致癌作用-活性氧途径 | MAPK10/MAPK14/JUN/ATP5F1B/RELA/AKT1/MAPK3/MAPK1/SOD1/CAT/EGFR/VEGFA/FOS/EGF/NFKBIA/RAF1/HIF1A/HMOX1/CYP1A2/CYP1A1/CYP1B1/NCF1/NFE2L2/NQO1/AHR/CHUK/GSTM1 | 27 |
| hsa05205 | 癌症中的蛋白聚糖途径 | ESR1/MAPK14/CASP3/PRKCA/AKT1/MAPK3/MAPK1/PLAU/EGFR/VEGFA/CCND1/CDKN1A/MMP2/MMP9/TNF/TP53/ELK1/RAF1/HIF1A/ERBB2/CAV1/MYC/PRKCB/COL1A1/IGF2/ERBB3 | 26 |
Table 3 KEGG enrichment analysis results in anti-myocardial fibrosis of Chinese herbal pair of Danggui-Hongqi
| 信号通路ID | 信号通路 | 基因ID | 基因计数 |
|---|---|---|---|
| hsa04933 | 高级糖基化终末产物-受体(AGE-RAGE)信号通路 | MAPK10/MAPK14/BCL2/BAX/JUN/CASP3/PRKCA/RELA/AKT1/MAPK3/MAPK1/VEGFA/CCND1/MMP2/TNF/IL6/STAT1/F3/ICAM1/IL1B/CCL2/SELE/VCAM1/CXCL8/PRKCB/NOS3/THBD/SERPINE1/COL1A1/IL1A/COL3A1 | 31 |
| hsa05417 | 脂质和动脉粥样硬化信号通路 | RXRA/MAPK10/PPARG/MAPK14/GSK3B/BCL2/BAX/CASP9/JUN/CASP3/CASP8/PRKCA/RELA/AKT1/MAPK3/MAPK1/LDLR/APOB/MMP3/BCL2L1/FOS/MMP9/TNF/IL6/TP53/NFKBIA/MMP1/CYP1A1/ICAM1/IL1B/CCL2/SELE/VCAM1/CXCL8/NOS3/NCF1/NFE2L2/CXCL2/CHUK/CD40LG | 40 |
| hsa05418 | 流体剪切应力和动脉粥样硬化信号通路 | MAPK10/MAPK14/BCL2/JUN/RELA/AKT1/GSTP1/VEGFA/FOS/MMP2/MMP9/TNF/TP53/HMOX1/CAV1/ICAM1/IL1B/CCL2/SELE/VCAM1/NOS3/PLAT/THBD/IFNG/IL1A/NCF1/NFE2L2/NQO1/CHUK/GSTM1 | 30 |
| hsa05161 | 肝炎B途径 | MAPK10/CCNA2/MAPK14/BCL2/BAX/CASP9/JUN/CASP3/CASP8/PRKCA/RELA/AKT1/MAPK3/MAPK1/FOS/CDKN1A/MMP9/RB1/TNF/IL6/TP53/ELK1/NFKBIA/RAF1/STAT1/MYC/CXCL8/PRKCB/BIRC5/CHUK/E2F1 | 31 |
| hsa04657 | IL-17信号通路 | PTGS2/MAPK10/MAPK14/GSK3B/JUN/CASP3/CASP8/IL4/RELA/MAPK3/MAPK1/MMP3/FOS/MMP9/TNF/IL6/NFKBIA/MMP1/IL1B/CCL2/CXCL8/IFNG/CXCL2/CXCL10/CHUK | 25 |
| hsa05207 | 化学致癌作用-受体激活途径 | ESR1/RXRA/ADRB2/ESR2/PGR/BCL2/JUN/PRKCA/AR/RELA/AKT1/MAPK3/MAPK1/PPARA/ADRB1/EGFR/VEGFA/CCND1/FOS/EGF/RB1/RAF1/CYP3A4/CYP1A2/MYC/CYP1A1/PRKCB/BIRC5/CYP1B1/AHR/E2F1/GSTM1 | 32 |
| hsa05215 | 前列腺癌途径 | GSK3B/BCL2/CASP9/AR/RELA/AKT1/MAPK3/MAPK1/GSTP1/PLAU/MMP3/EGFR/CCND1/CDKN1A/MMP9/EGF/RB1/TP53/NFKBIA/RAF1/ERBB2/PLAT/CHUK/E2F1 | 24 |
| hsa05219 | 膀胱癌途径 | MAPK3/MAPK1/EGFR/VEGFA/CCND1/CDKN1A/MMP2/MMP9/EGF/RB1/TP53/RAF1/MMP1/ERBB2/MYC/CXCL8/RASSF1/E2F1 | 18 |
| hsa04668 | TNF信号通路 | PTGS2/MAPK10/MAPK14/JUN/CASP3/CASP8/RELA/AKT1/MAPK3/MAPK1/MMP3/FOS/MMP9/TNF/IL6/NFKBIA/ICAM1/IL1B/CCL2/SELE/VCAM1/CXCL2/CXCL10/CHUK/IRF1 | 25 |
| hsa05160 | 肝炎C途径 | RXRA/GSK3B/BAX/CASP9/CASP3/CASP8/RELA/AKT1/MAPK3/MAPK1/LDLR/PPARA/EGFR/CCND1/CDKN1A/EGF/RB1/TNF/TP53/NFKBIA/RAF1/STAT1/MYC/IFNG/CLDN4/CXCL10/CHUK/E2F1 | 28 |
| hsa05167 | 卡波西肉瘤相关疱疹病毒感染途径 | PTGS2/MAPK10/MAPK14/GSK3B/BAX/CASP9/JUN/CASP3/CASP8/RELA/AKT1/MAPK3/MAPK1/VEGFA/CCND1/FOS/CDKN1A/RB1/IL6/TP53/NFKBIA/RAF1/HIF1A/STAT1/MYC/ICAM1/CXCL8/CXCL2/CHUK/E2F1 | 30 |
| hsa05163 | 人类巨细胞病毒感染途径 | PTGS2/MAPK14/GSK3B/BAX/CASP9/CASP3/CASP8/PRKCA/RELA/AKT1/MAPK3/MAPK1/EGFR/VEGFA/CCND1/CDKN1A/RB1/TNF/IL6/TP53/ELK1/NFKBIA/RAF1/MYC/IL1B/CCL2/PTGER3/CXCL8/PRKCB/CHUK/E2F1 | 31 |
| hsa05212 | 胰腺癌途径 | MAPK10/BAX/CASP9/RELA/AKT1/MAPK3/MAPK1/EGFR/VEGFA/CCND1/BCL2L1/CDKN1A/EGF/RB1/TP53/RAF1/STAT1/ERBB2/CHUK/E2F1 | 20 |
| hsa01522 | 内分泌抵抗途径 | ESR1/ESR2/MAPK10/MAPK14/BCL2/BAX/JUN/AKT1/MAPK3/MAPK1/EGFR/CCND1/FOS/CDKN1A/MMP2/MMP9/RB1/TP53/RAF1/ERBB2/E2F1 | 21 |
| hsa05223 | 非小细胞肺癌途径 | RXRA/BAX/CASP9/PRKCA/AKT1/MAPK3/MAPK1/EGFR/CCND1/CDKN1A/EGF/RB1/TP53/RAF1/ERBB2/PRKCB/RASSF1/E2F1 | 18 |
| hsa05210 | 结直肠癌途径 | MAPK10/GSK3B/BCL2/BAX/CASP9/JUN/CASP3/AKT1/MAPK3/MAPK1/EGFR/CCND1/FOS/CDKN1A/EGF/TP53/RAF1/MYC/BIRC5 | 19 |
| hsa05142 | 美洲锥虫病途径 | MAPK10/MAPK14/JUN/CASP8/RELA/AKT1/MAPK3/MAPK1/FOS/IL10/TNF/IL6/NFKBIA/IL1B/CCL2/CXCL8/IL2/SERPINE1/IFNG/CHUK | 20 |
| hsa05140 | 利什曼病途径 | PTGS2/MAPK14/JUN/IL4/RELA/MAPK3/MAPK1/FOS/IL10/TNF/ELK1/NFKBIA/STAT1/IL1B/PRKCB/IFNG/IL1A/NCF1 | 18 |
| hsa05208 | 化学致癌作用-活性氧途径 | MAPK10/MAPK14/JUN/ATP5F1B/RELA/AKT1/MAPK3/MAPK1/SOD1/CAT/EGFR/VEGFA/FOS/EGF/NFKBIA/RAF1/HIF1A/HMOX1/CYP1A2/CYP1A1/CYP1B1/NCF1/NFE2L2/NQO1/AHR/CHUK/GSTM1 | 27 |
| hsa05205 | 癌症中的蛋白聚糖途径 | ESR1/MAPK14/CASP3/PRKCA/AKT1/MAPK3/MAPK1/PLAU/EGFR/VEGFA/CCND1/CDKN1A/MMP2/MMP9/TNF/TP53/ELK1/RAF1/HIF1A/ERBB2/CAV1/MYC/PRKCB/COL1A1/IGF2/ERBB3 | 26 |
Figure 11 3D diagram of the docking results of the major bioactive compounds and core proteins in anti-myocardial fibrosis of Chinese herbal pair of Danggui-Hongqi
Figure 12 2D diagram of the docking results of the major bioactive compounds and core proteins in anti-myocardial fibrosis of Chinese herbal pair of Danggui-Hongqi
| 化合物 | 化学式 | 分子量(g/mol) | 结合能(kcal/mol) | ||
|---|---|---|---|---|---|
| MAPK3 | JUN | MAPK1 | |||
| 槲皮素 | C15H10O7 | 302.23 | -9.3 | -8.6 | -8.9 |
| β-谷甾醇 | C29H50O | 414.7 | -9.7 | -6.8 | -8.2 |
| 豆甾醇 | C29H48O | 412.7 | -9.6 | -7.3 | -8.6 |
Table 4 Binding ability of the major bioactive compounds and core proteins in anti-myocardial fibrosis of Chinese herbal pair of Danggui-Hongqi
| 化合物 | 化学式 | 分子量(g/mol) | 结合能(kcal/mol) | ||
|---|---|---|---|---|---|
| MAPK3 | JUN | MAPK1 | |||
| 槲皮素 | C15H10O7 | 302.23 | -9.3 | -8.6 | -8.9 |
| β-谷甾醇 | C29H50O | 414.7 | -9.7 | -6.8 | -8.2 |
| 豆甾醇 | C29H48O | 412.7 | -9.6 | -7.3 | -8.6 |
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