Exploration of medication rules and mechanisms of traditional Chinese medicine in the treatment of periodontal disease based on data mining, network pharmacology, and molecular docking
10.12016/j.issn.2096-1456.2022.07.002
- Author:
LI Xinshang
1
;
NIU Qiaoli
1
;
ZHAO Jin
1
Author Information
1. Department of Endodontics, the First Affiliated Hospital of Xinjiang Medical University (Affiliated Stomatology Hospital)
- Publication Type:Journal Article
- Keywords:
traditional Chinese medicine;
Shudihuang;
Mudanpi;
Danggui;
Fuling;
periodontal disease;
periodontitis;
molecular docking;
cellular tumor antigen p53;
mitogen-activated protein kinase-1;
network pharmacology;
data mining;
active ingredient;
potential targets;
vitamin D synthesis;
"Lipinski" rule
- From:
Journal of Prevention and Treatment for Stomatological Diseases
2022;30(7):464-474
- CountryChina
- Language:Chinese
-
Abstract:
Objective :To explore the medication law and mechanism of traditional Chinese medicine compounds in the treatment of periodontal disease through data mining, network pharmacology, and molecular docking.
Methods:First, data mining was used to search single medicinal materials for the treatment of periodontal disease, and the active components and their action targets were screened. Second, the disease target database was employed to download the targets related to the pathogenesis of periodontal disease, map them with the action targets of traditional Chinese medicine, and obtain the targets that are considered potential targets of traditional Chinese medicine in the treatment of periodontal disease. Potential targets were analyzed for gene ontology function and signaling pathway. They were then screened to obtain the key targets for the treatment of periodontal disease. Finally, the active components were docked with key targets.
Results: Among the traditional Chinese medicine prescriptions for the treatment of periodontal disease, Shudihuang, Mudanpi, Danggui, Fuling, Jinyinhua, Shanyao and Zhimu had the highest frequencies. Forty-three active components and 118 action targets were screened, and 52 potential targets were obtained by intersection with 856 disease targets. The molecular functions and biological processes in which potential targets may participate mainly focus on vitamin D biosynthesis and RNA polymerase Ⅱ regulation and involve 96 signaling pathways. Through the analysis of network topology parameters, 11 key targets were obtained. The results of molecular docking showed that the active components and RAC-alpha serine/threonine-protein kinase (AKT1), cellular tumor antigen p53 (TP53), and mitogen-activated protein kinase-1 (MAPK-1) have good binding activity.
Conclusion :Traditional Chinese medicine compounds may play a role in the treatment of periodontal disease by inhibiting alveolar bone absorption, have antibacterial and anti-inflammatory properties, and promote tissue repair. The effective treatment of periodontal disease by traditional Chinese medicine compounds provides a more scientific reference to the sustainable development of traditional Chinese medicine.
- Full text:基于数据挖掘 网络药理学和分子对接的中药治疗牙周疾病的用药规律与作用机制.pdf
