Qasmi Maryam, Fareed Muhammad Mazhar, Ali Haider, Khan Zarmina, Shityakov Sergey
Faculty of Life Sciences, Department of Bioinformatics and Biotechnology, Government College University, Faisalabad, Pakistan.
Department of Computer Science, School of Science and Engineering, Università degli Studi di Verona, Verona, Italy.
In Silico Pharmacol. 2024 Sep 28;12(2):88. doi: 10.1007/s40203-024-00254-9. eCollection 2024.
(stinging nettle) has been traditionally used in Chinese medicine for the treatment of joint pain and rheumatoid arthritis. This study aims to elucidate the active compounds and mechanisms by which it acts against gout arthritis (GA). Gout-related genes were identified from the DisGeNet, GeneCards, and OMIM databases. These genes may play a role in inhibiting corresponding proteins targeted by the active compounds identified from the literature, which have an oral bioavailability of ≥ 30% and a drug-likeness score of ≥ 0.18. A human protein-protein interaction network was constructed, resulting in sixteen clusters containing plant-targeted genes, including ABCG2, SLC22A12, MAP2K7, ADCY10, RELA, and TP53. The key bioactive compounds, apigenin-7-O-glucoside and kaempferol, demonstrated significant binding to SLC22A12 and ABCG2, suggesting their potential to reduce uric acid levels and inflammation. Pathway enrichment analysis further identified key metabolic pathways involved, highlighting a dual mechanism of anti-inflammatory and urate-lowering effects. These findings underscore the potential of in targeting multiple pathways involved in GA, combining traditional medicine with modern pharmacology. This integrated approach provides a foundation for future research and the development of multi-target therapeutic strategies for managing gout arthritis.
The online version contains supplementary material available at 10.1007/s40203-024-00254-9.
（荨麻）在传统中医中一直用于治疗关节疼痛和类风湿性关节炎。本研究旨在阐明其抗痛风性关节炎（GA）的活性成分及作用机制。从DisGeNet、GeneCards和OMIM数据库中鉴定出痛风相关基因。这些基因可能在抑制文献中鉴定出的活性化合物所靶向的相应蛋白质方面发挥作用，这些活性化合物的口服生物利用度≥30%，药物相似性评分≥0.18。构建了一个人类蛋白质-蛋白质相互作用网络，产生了16个包含植物靶向基因的簇，包括ABCG2、SLC22A12、MAP2K7、ADCY10、RELA和TP53。关键生物活性化合物芹菜素-7-O-葡萄糖苷和山奈酚与SLC22A12和ABCG2表现出显著结合，表明它们具有降低尿酸水平和减轻炎症的潜力。通路富集分析进一步确定了涉及的关键代谢通路，突出了抗炎和降尿酸作用的双重机制。这些发现强调了荨麻在靶向GA涉及的多种途径方面的潜力，将传统医学与现代药理学相结合。这种综合方法为未来研究和开发治疗痛风性关节炎的多靶点治疗策略奠定了基础。
在线版本包含可在10.1007/s40203-024-00254-9获取的补充材料。
