Int J Stomatol

Int J Stomatol ›› 2025, Vol. 52 ›› Issue (6): 771-782.doi: 10.7518/gjkq.2025063

• Original Articles • Previous Articles     Next Articles

Potential targets of compound Danshen dripping pill in the treatment of oral lichen planus based on network pharmacology and molecular docking

Yizhi Zhang(),Xueke Shi,Fanglong Wu,Hongmei Zhou()   

  1. State Key Laboratory of Oral Diseases & National Center for Stomatology & National Clinical Research Center for Oral Diseases & Frontier Innovation Center for Dental Medicine Plus, West China Hospital of Stomatology, Sichuan University, Chengdu 610041, China
  • Received:2024-06-16 Revised:2025-02-18 Online:2025-11-01 Published:2025-10-23
  • Contact: Hongmei Zhou E-mail:zhangyizhi1@stu.scu.edu.cn;zhouhm@scu.edu.cn
  • Supported by:
    National Natural Science Foundation of China(82071124);Research and Develop Program, West China Hospital of Stomatology Sichuan University(RD-03-202410)

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Abstract:

Objective This study aimed to forecast the potential targets of compound Danshen dripping pill (CDDP) in treating oral lichen planus OLP (OLP) via network pharmacology and molecular docking. Methods The active compounds and targets of CDDP were searched in the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. The disease targets of OLP were obtained from multiple databases, such as DisGeNET. A drug-compound-target network was constructed by intersecting the targets to screen the key active components. A protein-protein interaction network was also built by intersecting the targets to select the key ones. Target intersection was also applied for gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses. The molecular docking and visualization of key active components and targets were also performed. Results A total of 469 drug-disease intersecting targets were found. The key active components were bornyl acetate, dan-shexinkum D, and danshenol A, and the key targets were protein kinase B (AKT1), E1A binding protein p300 (EP300), and estrogen receptor 1 (ESR1). GO enrichment analysis indicated that the results of intersection targets included protein serine/threonine kinase activity, inflammatory response, signal transduction. KEGG enrichment analysis revealed various pathways such as cancer and AGE-RAGE signaling pathway in diabetic complications. Molecular docking showed that the results of AKT1, Harvey rat sarcoma virus (HRAS), and the three key active components were all ≤-5.0 kcal/mol. Conclusion In OLP treatment, the active components of CDDP may participate in immune function, reduce oxidative stress, inhibit inflammation by acting on multiple targets such as AKT1 and HRAS, and regulate pathways including cancer and AGE-RAGE signaling pathway.

Key words: oral lichen planus, compound Danshen dripping pill, network pharmacology, drug target, molecular docking

CLC Number: 

  • R78

TrendMD: 

Tab 1

Active ingredients of CDDP"

药物分子编码英文名称中文名称结构图口服生物利用度/%药物相似性
丹参*MOL007064przewalskin b(1R,4R,10R,13R)-13-羟基-5,5-二甲基-15-丙烷-2-基-11-氧酸四环[8.6.0.01,13.04,9]十六烷-8,15-二烯-12,14-二酮110.320.44
MOL007132

(2R)-3-(3,4-dihydroxyphenyl)-2-

[(Z)-3-(3,4-dihydroxyphenyl) acry-

loyl] oxy-propionic acid

(2R)-3-(3,4-二羟基苯基)-2-[(Z)-3-(3,4-二羟基苯基)丙烯酰基]氧代丙酸109.380.35
MOL007140

(Z)-3-[2-[(E)-2-(3,4-dihydroxyph-

nyl) vinyl]-3,4-dihydroxy-phenyl]

acrylic acid

(Z)-3-[2-[(E)-2-(3,4-二羟基苯烯)乙烯基]-3,4-二羟基苯基]丙烯酸88.540.26
MOL007150

(6S)-6-hydroxy-1-methyl-6-meth

lol-8,9-dihydro-7H-naphtho[8,7-g]

benzofuran-10,11-quinone

丹参二醇A75.390.46
MOL007058formyltanshinone醛基丹参酮73.440.42
MOL007120miltionone Ⅱ丹参酚醌Ⅱ71.030.44
MOL007105epidanshenspiroketallactone表丹参螺缩酮内脂68.270.31
MOL007155(6S)-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[8,7-g]b-enzofuran-10,11-dione(6S)-6-(羟甲基)-1,6-二甲基-8,9-二氢-7H-萘[8,7-g]苯并呋喃-10,11-二酮65.260.45
MOL007130prolithospermic acid原紫草酸64.370.31
MOL0070502?(4-hydroxy-3-methoxyphenyl)?5-(3-hydroxypropyl)?7-methoxy-3-be-nzofurancarboxaldehyde2-(4-羟基-3-甲氧基苯基)-5-(3-羟丙基)-7-甲氧基-1-苯并呋喃-3-甲醛62.780.40
三七MOL000098quercetin槲皮素46.430.28
MOL000449stigmasterol豆甾醇43.830.76
MOL002879diop邻苯二甲酸二异辛酯43.590.39
MOL001494Mandenol亚麻油酸乙酯42.000.19
MOL000358beta-sitosterolβ-谷甾醇36.910.75
MOL007475ginsenoside f2人参皂苷f236.430.25
MOL005344ginsenoside rh2人参皂苷Rh236.320.56
MOL001792DFV甘草素32.760.18
冰片MOL006862bronyl acetate乙酸龙脑酯59.300.51
MOL006865dipterocarpol龙脑香醇酮41.710.76
MOL006861asiatic acid积雪草酸41.380.71

Fig 1

Venn diagram of OLP related targets"

Fig 2

Venn diagram of OLP and drug intersection targets"

Fig 3

Drugs-active compounds-targets network"

Fig 4

PPI network diagram based on STRING database"

Fig 5

Key targets screening network diagram"

Fig 6

GO and KEGG enrichment analysis bubble chart"

Tab 2

Molecular docking binding energy of key active ingredients and key targets"

关键靶点关键活性成分
乙酸龙脑酯丹参新醌D丹参醇A
AKT1-5.59-8.2-7.58
EP300-4.61-7.750.89
ESR1-4.29-6.870.89
HRAS-6.60-8.57-6.68
PIK3CA-5.28+0.60-6.76
PIK3CB-4.48-6.27-6.31
PIK3CD-4.07-6.97-6.32
PIK3R1-2.43-0.530.89
PTPN11-4.32-7.27-6.48
STAT3-3.40+0.60-5.24

Fig 7

Molecular docking diagram of key active ingredients and key targets"

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