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Network Pharmacology Analysis and Molecular Docking to Identify the Mechanism of Kuntai Capsules: Brief Research on Its Action in Premature Ovarian Insufficiency.
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- Author(s): Cai, Ruihong1; Wang, Hailiang2; Lin, Qiuping3; Zhou, Jintuo1; Zhang, Jinhua4
- Source:
Journal of Clinical Pharmacy & Therapeutics. 3/5/2024, Vol. 2024, p1-11. 11p.- Subject Terms:
*COMPUTER-assisted molecular modeling; *CHINESE medicine; *PHARMACEUTICAL chemistry; *APOPTOSIS; *CELLULAR signal transduction; *OXIDATIVE stress; *PLANT extracts; *GENE expression; *BIOINFORMATICS; *MICROARRAY technology; *ONCOGENES; *PHOSPHOTRANSFERASES; *TRANSFERASES; *OVARIAN diseases; *OVARIES; *GRANULOSA cells - Source:
- Additional Information
- Abstract: Objective. This study aimed to explore the therapeutic targets and related pathways of Kuntai capsules (KTCs) for premature ovarian insufficiency (POI) using network pharmacology and molecular docking. Methods. The active components and their targets of KTCs were retrieved from the Traditional Chinese Medicine Systems Pharmacology (TCMSP) website, and disease therapeutic targets of POI were downloaded from DisGeNET, GeneCards, and OMIM databases and combined with the disease differential genes of POI microarray dataset from the Gene Expression Omnibus (GEO) database. The intersecting genes of drug potential therapeutic targets and disease therapeutic targets were uploaded to the STRING database to form a protein-protein interaction network. Also, the possible pathway of KTCs in the treatment of POI was explored by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis; through the core therapeutic targets, the corresponding active ingredients of KTCs were found. Finally molecular docking was conducted to verify the accuracy of the drug action. Results. 120 potential therapeutic targets of KTCs for POI were found. The bioinformatics analysis revealed that KTCs may regulate the recruitment, growth, and development of follicles by controlling various pathways such as fluid shear stress, atherosclerosis, PI3K/AKT, and p53 signaling. They can inhibit granulosa cell atrophy and apoptosis, promote follicle maturation, regulate follicle sensitivity to follicle-stimulating hormone, and ultimately impact ovarian function. The core therapeutic targets were TP53, AKT1, and TNF, and the corresponding active ingredients were quercetin, kaempferol, and stigmasterol. The molecular docking results showed that all the root mean square deviations were less than 2. Conclusions. KTCs improve ovarian function probably by acting on regulating the recruitment of follicles, reducing the apoptosis of granulosa cells, promoting their growth and development, reducing oxidative stress damage, and improving the sensitivity of follicles to FSH. [ABSTRACT FROM AUTHOR]
- Abstract: Copyright of Journal of Clinical Pharmacy & Therapeutics is the property of Hindawi Limited and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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