Exploration on the potential therapeutic mechanism of artemisinin in polycystic ovary syndrome based on network pharmacology and molecular docking technology
10.12206/j.issn.2097-2024.202209051
- VernacularTitle:基于网络药理学和分子对接技术探究青蒿素对多囊卵巢综合征的潜在治疗机制
- Author:
Weili YU
1
;
Yifang WEI
2
;
Zishao YE
3
,
4
;
Aifen LIU
1
;
Chengniu WANG
1
;
Lei ZHANG
3
,
5
Author Information
1. Institute of Interdisciplinary Integrative Medicine Research, School of Medicine, Nantong University, Nantong 226001, China.
2. Naval Medical Center, Naval Medical University, Shanghai 200052, China.
3. Institute of Interdisciplinary Integrative Medicine Research, School of Medicine, Nantong University, Nantong 226001, China
4. Department of Nutrition and Food Hygiene, School of Public Health, Nantong University, Nantong 226019, China.
5. School of Pharmacy, Naval Medical University, Shanghai 200433, China.
- Keywords:
artemisinin;
polycystic ovary syndrome;
network pharmacology;
molecular docking
- From:
Journal of Pharmaceutical Practice
2023;41(12):714-721
- CountryChina
- Language:Chinese
-
Abstract:
Objective To explore the potential mechanism of artemisinin in the treatment of polycystic ovary syndrome (PCOS) by network pharmacology and molecular docking technology. Methods The corresponding targets of natural product artemisinin were obtained from PubChem, Swiss Target Prediction and PharmMapper databases, targets related to PCOS were obtained through GeneCards and DisGeNET databases; the intersection target genes of Artemisinin and PCOS were screened by Draw Venn diagram. Then the protein-protein interaction network (PPI) was constructed according to the intersection target genes through the STRING Database, and the core targets were screened by Cytoscape. Besides, gene ontology (GO) function and Kyoto encyclopedia of genes and genomes (KEGG) pathway analysis was performed by DAVID Database, and finally the data were analyzed visually by the online platform. Molecular docking of artemisinin and core targets were performed by Chemdraw, Pymol, Auto Dock Tools and RCSB PDB database. Results A total of 229 targets of artemisinin and 1292 targets of PCOS were screened out, 90 overlapping targets were obtained by Draw Venn diagram, and 5 potential core targets, AKT1, ESR1, MMP9, PPARG, MMP2, were mainly act on PI3K Akt, MAPK, RAS, endocrine resistance and other signal pathways. Molecular docking results showed that there were molecular binding sites between artemisinin and core targets. Conclusion It is preliminarily analyzed that artemisinin may play a therapeutic role in PCOS through multiple targets and mechanisms.
