Network Pharmacology Analysis and Molecular Docking to Identify the Mechanism of Kuntai Capsules: Brief Research on Its Action in Premature Ovarian Insufficiency

IF 2.1 4区 医学 Q3 PHARMACOLOGY & PHARMACY
Ruihong Cai, Hailiang Wang, Qiuping Lin, Jintuo Zhou, Jinhua Zhang
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引用次数: 0

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.

通过网络药理学分析和分子对接鉴定坤泰胶囊的作用机理坤泰胶囊对卵巢早衰的作用研究简介
研究目的本研究旨在利用网络药理学和分子对接法探索坤泰胶囊(KTCs)治疗卵巢早衰(POI)的治疗靶点及相关途径。研究方法从中药系统药理学(TCMSP)网站检索坤泰胶囊的有效成分及其靶点,从DisGeNET、GeneCards和OMIM数据库下载POI的疾病治疗靶点,并结合基因表达总库(GEO)数据库中POI微阵列数据集的疾病差异基因。药物潜在治疗靶点和疾病治疗靶点的交叉基因被上传到 STRING 数据库,形成蛋白质-蛋白质相互作用网络。同时,通过基因本体(GO)和京都基因组百科全书(KEGG)分析,探索了KTCs治疗POI的可能途径;通过核心治疗靶点,找到了KTCs的相应活性成分。最后进行了分子对接,以验证药物作用的准确性。结果发现了 120 个 KTCs 对 POI 的潜在治疗靶点。生物信息学分析表明,KTCs可通过控制流体剪切应力、动脉粥样硬化、PI3K/AKT和p53信号传导等多种途径来调节卵泡的募集、生长和发育。它们可以抑制颗粒细胞萎缩和凋亡,促进卵泡成熟,调节卵泡对卵泡刺激素的敏感性,并最终影响卵巢功能。核心治疗靶点是TP53、AKT1和TNF,相应的活性成分是槲皮素、山奈酚和豆甾醇。分子对接结果显示,所有均方根偏差均小于 2。结论:KTCsKTCs 可通过调节卵泡的募集、减少颗粒细胞的凋亡、促进其生长发育、减少氧化应激损伤以及提高卵泡对 FSH 的敏感性来改善卵巢功能。
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来源期刊
CiteScore
4.10
自引率
5.00%
发文量
226
审稿时长
6 months
期刊介绍: The Journal of Clinical Pharmacy and Therapeutics provides a forum for clinicians, pharmacists and pharmacologists to explore and report on issues of common interest. Reports and commentaries on current issues in medical and pharmaceutical practice are encouraged. Papers on evidence-based clinical practice and multidisciplinary collaborative work are particularly welcome. Regular sections in the journal include: editorials, commentaries, reviews (including systematic overviews and meta-analyses), original research and reports, and book reviews. Its scope embraces all aspects of clinical drug development and therapeutics, including: Rational therapeutics Evidence-based practice Safety, cost-effectiveness and clinical efficacy of drugs Drug interactions Clinical impact of drug formulations Pharmacogenetics Personalised, stratified and translational medicine Clinical pharmacokinetics.
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