Your browser doesn't support javascript.
loading
Based on network pharmacology and molecular docking to explore the potential mechanism of shikonin in periodontitis.
Zhao, Qingliang; Wang, Kun; Hou, Lin; Guo, Lin; Liu, Xiangyan.
Afiliación
  • Zhao Q; Department of Stomatology, Harbin the First Hospital, Harbin, 150010, China.
  • Wang K; Department of Central Sterile Supply, the First Affiliated Hospital, Harbin Medical University, Harbin, 150001, China.
  • Hou L; Department of Stomatology, Harbin the First Hospital, Harbin, 150010, China.
  • Guo L; School of Integrative Medicine, Tianjin University of Traditional Chinese Medicine, 10 Poyanghu Road, West Area, Tuanbo New Town,Jinghai District, Tianjin, 301617, China. 609898518@qq.com.
  • Liu X; Department of Stomatology, Harbin the First Hospital, Harbin, 150010, China. kqyysun@126.com.
BMC Oral Health ; 24(1): 839, 2024 Jul 24.
Article en En | MEDLINE | ID: mdl-39048977
ABSTRACT

OBJECTIVES:

To investigate the potential mechanisms of shikonin in preventing and treating periodontitis using network pharmacology and molecular docking methods. MATERIALS AND

METHODS:

The targets of shikonin were obtained in TCMSP and SEA databases, and targets of periodontitis were gathered from the OMIM, GeneCards and Drugbank Databases. The intersecting targets were entered into the DAVID database to obtain the relevant biological functions and pathways by GO and KEGG enrichment analysis. The obtained targets were analysed the protein-protein interaction (PPI) in STRING platform. In Cytoscape 3.8.0, the network analysis function with the MCODE plug-in were used to obtain the key targets, of shikonin and periodontitis. Molecular docking and molecular dynamics simulation (MD) were used to assess the affinity between the shikonin and the key targets.

RESULTS:

Shikonin was screened for 22 targets and periodontitis was screened for 944 targets, the intersecting targets were considered as potential therapeutic targets. The targets played important roles in cellular response to hypoxia, response to xenobiotic stimulus and positive regulates of apoptotic process by GO enrichment analysis. 10 significant pathways were analyzed by KEGG, such as human cytomegalovirus infection and PI3K-Akt signaling pathway, etc. Cytoscape software screened the key genes including AKT1, CCL5, CXCR4, PPARG, PTEN, PTGS2 and TP53. Molecular docking and MD results showed that shikonin could bind stably to the targets.

CONCLUSIONS:

The present study enriched the molecular mechanisms in periodontitis with shikonin, providing potential therapeutic targets for periodontitis.
Asunto(s)
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Periodontitis / Naftoquinonas / Simulación del Acoplamiento Molecular / Farmacología en Red Límite: Humans Idioma: En Revista: BMC Oral Health Asunto de la revista: ODONTOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Periodontitis / Naftoquinonas / Simulación del Acoplamiento Molecular / Farmacología en Red Límite: Humans Idioma: En Revista: BMC Oral Health Asunto de la revista: ODONTOLOGIA Año: 2024 Tipo del documento: Article País de afiliación: China Pais de publicación: Reino Unido