整合InPETM药物分析与转录组学探索多种中药复方治疗银屑病的潜在机制和关键活性成分
Integrated InPETM drug analysis and transcriptomics to explore potential mechanisms and key active components of multiple traditional Chinese medicine prescriptions for psoriasis.
摘要(中文译文)
银屑病是一种以表皮过度增殖、皮肤屏障功能障碍和免疫失调为特征的慢性免疫介导性炎症性皮肤病，其发病机制复杂。本研究旨在探讨中药复方治疗银屑病潜在的作用分子机制。从基因表达综合数据库（GEO）下载银屑病转录组数据集GSE14905，收集银屑病相关基因及治疗银屑病的中药复方，开展差异表达基因（DEG）分析与功能富集分析、整合药理学与药效测试模型（InPETM）药物分析、类药性评价、关键基因筛选、基因集富集分析（GSEA）、免疫浸润分析、分子对接及分子动力学模拟。共鉴定出1969个DEG，富集于银屑病相关通路，包括TNF信号通路。筛选出4味核心中药（白术、甘草、黄芪、苦参）及4个关键活性化合物（琥珀酸、槲皮素、亚油酸、山奈酚）。这些化合物靶向的关键基因（IL6、IL1B、MMP9、JUN）共同富集于免疫相关信号通路，如T细胞受体信号通路，并与差异浸润的免疫细胞亚群（包括活化CD4⁺记忆T细胞和M1型巨噬细胞）相关。分子对接和分子动力学模拟提示槲皮素/山奈酚与MMP9、IL6、IL1B编码蛋白之间具有良好且相对稳定的结合相互作用。核心中药及其关键活性化合物，尤其是槲皮素和山奈酚，可能通过与IL6、IL1B、MMP9和JUN的相互作用及其参与免疫、炎症和表皮增殖相关通路，发挥潜在的抗银屑病作用。
Abstract
Psoriasis is a chronic immune-mediated inflammatory skin disease characterized by epidermal hyperproliferation, skin barrier dysfunction, and immune dysregulation, with a complex pathogenesis. This study aimed to investigate the potential molecular mechanisms underlying the therapeutic effects of traditional Chinese medicine (TCM) compound prescriptions for psoriasis. The psoriasis transcriptomic dataset GSE14905 was downloaded from the Gene Expression Omnibus (GEO) database. Psoriasis-related genes and TCM compound prescriptions for psoriasis were collected. Differentially expressed gene (DEG) analysis and functional enrichment analysis, Integrated Pharmacology and Efficacy Testing Model (InPETM) drug analysis, drug-likeness evaluation, key gene screening, Gene Set Enrichment Analysis (GSEA), immune infiltration analysis, molecular docking, and molecular dynamics simulations were performed. A total of 1969 DEGs were identified and enriched in psoriasis-related pathways, including the TNF signaling pathway. Four core herbs (Bai Zhu, Gan Cao, Huang Qi, Ku Shen) and four key active compounds (Succinic Acid, Quercetin, Linoleic Acid, Kaempferol) were screened. Key genes (IL6, IL1B, MMP9, JUN) targeted by these compounds were jointly enriched in immune-related signaling pathways, such as T-cell receptor signaling pathway, and correlated with differentially infiltrated immune cell subsets, including activated CD4⁺ memory T cells and M1 macrophages. Molecular docking and molecular dynamics simulations suggested favorable and relatively stable binding interactions between Quercetin/Kaempferol and proteins encoded by MMP9, IL6, and IL1B. Core herbs and their key active compounds, especially Quercetin and Kaempferol, may be associated with potential anti-psoriatic effects through interactions with IL6, IL1B, MMP9, and JUN, and their involvement in immune, inflammatory, and epidermal proliferation-related pathways.
如何引用
AMA
Lezhen Xu, Jingyu Zhao, Linxue Li, Wen Shi, Julin Gu. Integrated InPETM drug analysis and transcriptomics to explore potential mechanisms and key active components of multiple traditional Chinese medicine prescriptions for psoriasis.. Computational biology and chemistry. 2026; doi:10.1016/j.compbiolchem.2026.109365.
APA
Lezhen Xu, Jingyu Zhao, Linxue Li, Wen Shi, Julin Gu (2026). Integrated InPETM drug analysis and transcriptomics to explore potential mechanisms and key active components of multiple traditional Chinese medicine prescriptions for psoriasis.. Computational biology and chemistry. https://doi.org/10.1016/j.compbiolchem.2026.109365
GB/T 7714
Lezhen Xu, Jingyu Zhao, Linxue Li, Wen Shi, Julin Gu. Integrated InPETM drug analysis and transcriptomics to explore potential mechanisms and key active components of multiple traditional Chinese medicine prescriptions for psoriasis.[J]. Computational biology and chemistry, 2026 doi:10.1016/j.compbiolchem.2026.109365.
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