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Network pharmacology-internal and external experiments of molecular docking consortium to verify and analyze the mitochondrial protection mechanism of innovative traditional Chinese medicine YCNHF Ⅰ/Ⅱ in inflammatory bowel disease
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Ying WU1, Hong-ying TIAN1, Xing-yan FANG2, Rui YANG1, Bei NAN1, Su-tong LIU1, Lin-sen DU1, Yu-pan MA1, Dong-mei DANG1, *, Chang-wu YUE1, *
Acta Pharmaceutica Sinica | 2026, 61(3) : 813 - 823
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Acta Pharmaceutica Sinica | 2026, 61(3): 813-823
• Original Articles •
Network pharmacology-internal and external experiments of molecular docking consortium to verify and analyze the mitochondrial protection mechanism of innovative traditional Chinese medicine YCNHF Ⅰ/Ⅱ in inflammatory bowel disease
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Ying WU1, Hong-ying TIAN1, Xing-yan FANG2, Rui YANG1, Bei NAN1, Su-tong LIU1, Lin-sen DU1, Yu-pan MA1, Dong-mei DANG1, *, Chang-wu YUE1, *
Affiliations
  • 1Yan'an Medical College, Yan'an University, Yan'an 716000, China
  • 2Department of Clinical Laboratory, Kweichow Moutai Hospital, Zunyi 563000, China
Published: 2026-03-12 doi: 10.16438/j.0513-4870.2025-0774
Outline
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This study aimed to explore the multi-target mechanism of action of the innovative Chinese herbal compounds YCNHF Ⅰ (comprising 6 herbs with both edible and medicinal values, including Gardenia jasminoides and others)/Ⅱ (comprising 6 herbs without edible value, including Scutellaria baicalensis and others) in treating inflammatory bowel disease (IBD). We screened the active components of the compounds and IBD-related targets by mining multiple databases, then constructed a "compound-target-pathway" network and validated it using molecular docking. Ultra-high performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) was employed to identify components that entered the bloodstream, and their antioxidant capacity was assessed. In lipopolysaccharide (LPS)-induced inflammatory Caco-2 cell models, we measured the expression of interleukin-6 (IL-6) and interleukin-1β (IL-1β), as well as mitochondrial membrane potential. Additionally, we established a rat model of ulcerative colitis (UC) induced by dextran sulfate sodium (DSS), after administering the compounds via intragastric gavage, colonic pathology was observed via hematoxylin and eosin (HE) staining, and p-Akt expression in colon tissues was detected by Western blot. Results showed that YCNHF Ⅰ and YCNHF Ⅱ shared 191 and 186 common targets with IBD-related targets, respectively. These targets were mainly enriched in signaling pathways such as PI3K-Akt and in mitochondrial function regulatory networks. Components like quercetin showed strong binding affinity to targets including IL-6. The two compounds had 53 and 72 blood-entering components, respectively, exhibited antioxidant activity, inhibited pro-inflammatory factor expression, and improved mitochondrial membrane potential. They also alleviated pathological damage in UC rats and regulated the PI3K-Akt pathway. This experiment was approved by the Medical Ethics Committee of the Yan'an University (approval number: IIT-G-2025064).

inflammatory bowel disease  /  Chinese medicine compound  /  network pharmacology  /  molecular docking  /  anti-oxidation  /  mitochondrial protection
毋莹, 田红英, 方兴艳, 杨瑞, 南北, 刘素彤, 杜霖森, 马宇攀, 党冬梅, 岳昌武. 网络药理学-分子对接联合体内外实验验证解析创新中药YCNHF Ⅰ/Ⅱ的炎症性肠病线粒体保护机制. 药学学报, 2026 , 61 (3) : 813 -823 . DOI: 10.16438/j.0513-4870.2025-0774
Ying WU, Hong-ying TIAN, Xing-yan FANG, Rui YANG, Bei NAN, Su-tong LIU, Lin-sen DU, Yu-pan MA, Dong-mei DANG, Chang-wu YUE. Network pharmacology-internal and external experiments of molecular docking consortium to verify and analyze the mitochondrial protection mechanism of innovative traditional Chinese medicine YCNHF Ⅰ/Ⅱ in inflammatory bowel disease[J]. Acta Pharmaceutica Sinica, 2026 , 61 (3) : 813 -823 . DOI: 10.16438/j.0513-4870.2025-0774
Year 2026 volume 61 Issue 3
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Article Info
doi: 10.16438/j.0513-4870.2025-0774
  • Receive Date:2025-07-05
  • Online Date:2026-09-21
  • Published:2026-03-12
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History
  • Received:2025-07-05
  • Revised:2025-10-10
Affiliations
    1Yan'an Medical College, Yan'an University, Yan'an 716000, China
    2Department of Clinical Laboratory, Kweichow Moutai Hospital, Zunyi 563000, China
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表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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