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运用网络药理学和分子对接技术探索L治疗月经失调的分子机制。

Exploring the molecular mechanism of L. for the treatment of menstrual disorders using network pharmacology and molecular docking.

作者信息

Silambarasan Rajendran, Kasthuri Nair A, Maniyan Gomathi, Vijaya R, Nair Reshma V R, Hareendran Nair J, Nishanth Kumar S, Sasidharan Shan

机构信息

Department of R&D, Pankajakasthuri Herbal Research Foundation, Pankajakasthuri Ayurveda Medical College Campus, Trivandrum, India.

Department of Kayachikitsa, Pankajakasthuri Ayurveda Medical College & PG Centre, Killy, Kattakada, Thiruvananthapuram, Kerala, India.

出版信息

Heliyon. 2025 Feb 8;11(4):e42582. doi: 10.1016/j.heliyon.2025.e42582. eCollection 2025 Feb 28.

Abstract

Menstrual disorders (MDs), including premenstrual syndrome, amenorrhea, and dysmenorrhea, affect women globally. L., a traditional yam species, has been used medicinally, but its potential in treating MDs remains understudied. This study employs a network pharmacology approach to examine the effects of secondary metabolites on MDs via multi-target mechanisms. Compounds were identified from literature and PubChem, while disease-related targets were gathered from GeneCards, DisGeNET, and CTD databases. Swiss target prediction was used to link compounds to targets. A protein-protein interaction (PPI) network was constructed using STRING, and Gene Ontology (GO) and KEGG enrichment analyses were conducted to predict functional pathways. Eighteen bioactive compounds and 120 therapeutic targets specific to MDs were identified. KEGG analysis revealed 20 significant pathways related to menstrual disturbances. Among the 120 targets, TNF α, PPARG, ESR1, and AKT1 were highlighted as key therapeutic targets. Molecular docking showed strong interactions between Daidzein and ESR1, Diosgenin and TNF α, Alatanin and AKT1, and PPARG. The findings suggest that bioactive compounds, such as Diosgenin, Daidzein, Genistin, Cycloartane, and Alatanin, could modulate pathways involved in ovarian follicle formation, hormone regulation, estrogen receptor signaling, and the stress-activated MAP kinase pathway. This study provides new insights into the multi-target potential of for treating menstrual disorders, supporting further investigation and therapeutic development.

摘要

月经失调(MDs),包括经前综合征、闭经和痛经,影响着全球女性。L.是一种传统山药品种,一直被用于医学领域,但其在治疗月经失调方面的潜力仍未得到充分研究。本研究采用网络药理学方法,通过多靶点机制研究次生代谢产物对月经失调的影响。从文献和PubChem中鉴定化合物,同时从GeneCards、DisGeNET和CTD数据库收集疾病相关靶点。使用瑞士靶点预测将化合物与靶点联系起来。利用STRING构建蛋白质-蛋白质相互作用(PPI)网络,并进行基因本体(GO)和KEGG富集分析以预测功能途径。鉴定出18种生物活性化合物和120个月经失调特异性治疗靶点。KEGG分析揭示了20条与月经紊乱相关的重要途径。在这120个靶点中,TNFα、PPARG、ESR1和AKT1被突出为关键治疗靶点。分子对接显示大豆苷元与ESR1、薯蓣皂苷元与TNFα、阿拉坦宁与AKT1以及PPARG之间有强烈相互作用。研究结果表明,薯蓣皂苷元、大豆苷元、染料木苷、环阿尔廷烷和阿拉坦宁等生物活性化合物可调节参与卵泡形成、激素调节、雌激素受体信号传导和应激激活的MAP激酶途径。本研究为治疗月经失调的多靶点潜力提供了新见解,支持进一步研究和治疗开发。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6725/11870275/4e18412c1482/gr1.jpg

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