Mechanism of Qilin pills in the treatment of asthenozoospermia: Based on HPLC-MS combined with bioinformatics.
- Author:
Chun-Ling WANG
1
;
Yu-Rong XU
1
;
Ya-Xu JIA
1
;
Jia LIU
2
;
Li-L HUANG
3
;
Bai-Hao CHEN
4
Author Information
1. Department of Laboratory Medicine, Affiliated Zhongda Hospital of Southeast University, Nanjing, Jiangsu 210009, China.
2. Jiangsu Engineering Research Center for Evaluation and Transformation of Classic Prescriptions of Traditional Chinese Medicine, Jiangsu Health Vocational College, Nanjing, Jiangsu 211800, China.
3. Jiangsu Provincial Health Development Research Center, Key Laboratory of Contraceptive Alert and Fertility Monitoring of the National Health Commission, Key Laboratory of Fertility Protection and Health Technology Evaluation of Jiangsu Province, Nanjing, Jiangsu 210036, China.
4. School of Medicine, Southeast University, Nanjing, Jiangsu 210009, China.
- Publication Type:Journal Article
- Keywords:
Qilin pills;
asthenozoospermia;
high performance liquid chromatogre-electrostatic field orbitrap mass spectrometry;
molecular docking;
network pharmacology
- MeSH:
Asthenozoospermia/drug therapy*;
Chromatography, High Pressure Liquid;
Molecular Docking Simulation;
Drugs, Chinese Herbal/chemistry*;
Male;
Computational Biology;
Humans;
Mass Spectrometry;
Protein Interaction Maps;
Liquid Chromatography-Mass Spectrometry
- From:
National Journal of Andrology
2025;31(7):579-590
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVE:The aim of this study is to investigate the main active substances of Qilin pills by high performance liquid chromatogre-electrostatic field orbitrap mass spectrometry (HPLC-Q-Orbitrap /MS), and explore the mechanism of its action in the treatment of asthenozoospermia by combining network pharmacology and molecular docking.
METHODS:(1) Qilin pills were quantitatively and qualitatively analyzed by HPLC-Q-Orbitrap /MS. (2) The top 100 compounds in Qilin pills were screened by content analysis and SwissADME, and their targets were predicted. The asthenozoospermia targets were searched through the database. And a "protein-protein interaction" (PPI) network was constructed. KEGG and GO analysis was performed using the DAVID database. And a "drug-target-pathway" network was constructed. (3) SailVina was used for molecular docking.
RESULTS:(1) A total of 1 275 known components were found and ranked in Qilin pills by HPLC-Q-Orbitrap /MS analysis. (2) The top 100 compounds in Qilin pills predicted a total of 1 053 targets and 184 potential therapeutic targets for asthenozoospermia. KEGG pathway analysis and GO analysis showed that the treatment of asthenozoospermia by Qilin pills may be related to the steroid hormone synthesis pathway, the response to steroid hormones, the chromosomal region of cells and the activity of steroid hydroxylase. The mechanism of Qilin pills in treating asthenozoospermia may be related to regulating the synthesis, metabolism and reaction process of sex hormone in the body. (3) The molecular docking results of its key targets (CYP19A1, ESR1, HSP90AA1, p53, HIF1α and BCL2) showed that the key active ingredients M030, M039, M043, M050, M055 and M073 of Qilin pills had spontaneous binding. It had a binding energy of less than －5 kJ /mol.
CONCLUSION:The material basis of Qilin pills has been explored by this study. And the mechanism of action of Qilin pills in the treatment of asthenozoospermia is highly bound to the expression and response process of steroid hormones, which provides a theoretical basis for the clinical application of Qilin pills.
