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富可丁抑制IL-21/IL-21R信号传递:基于结构的和实验分析

Pinglang Ruan¹, Hui Guo¹, Ping Yi²

¹Department of Dermatology Hunan Key Laboratory of Medical Epigenomics, Second Xiangya Hospital, Central South University, Changsha, Hunan, China.

Chemistry & biodiversity

|February 15, 2025

概括

海洋胡卜素富可桑丁显示出作为一种互白素-21 (IL-21) 抗剂的潜力. 它有效地与IL-21受体结合,调节免疫细胞,为自身免疫性疾病提供新的治疗策略.

科学领域:

免疫学免疫学免疫学
药理学药理学是指药理学的学科.
海洋生物技术海洋生物技术

背景情况:

介素-21 (IL-21) /IL-21受体 (IL-21R) 途径与炎症和自身免疫性疾病有关.
目前针对这种途径的治疗选择有限,这凸显了对新型抗体的需求.

研究的目的:

通过基于结构的海洋天然产品虚拟查来识别潜在的IL-21抗剂.
研究已识别的化合物对IL-21/IL-21R介导的自身免疫性疾病的治疗潜力.

主要方法:

一个海洋自然产品库的基于结构的虚拟选.
分子对接和分子动力学模拟以评估结合亲和力和稳定性.
使用外周血液单核细胞 (PBMC) 进行体外实验验证,以评估免疫调节作用.

主要成果:

海洋类胡卜素 (Fucoxanthin) 被确定为一种强大的IL-21R结合剂,其对接分数为-8.19 kcal/mol.
分子动力学模拟证实了IL-21R和富可桑丁 (ΔG = -33.25 kcal/mol) 之间的稳定复合体形成.
富可丁显著降低了CD19+ B细胞,记忆B细胞的频率,并在体外激活了毛囊辅助细胞CD4+ T (Tfh) 细胞.

结论:

富可丁通过抑制IL-21R信号传递,作为一种潜在的IL-21抗剂.
这种来自海洋的化合物显示出与自身免疫性疾病相关的显著免疫调节作用.
富可丁代表了由IL-21/IL-21R轴驱动的自身免疫性疾病的有希望的新型治疗候选者.

关键词:

一些IL-21抗剂.海洋天然产品海洋天然产品分子对接的分子对接.分子动力学模拟模拟系统性红血性狼 (Systemic Lupus Erythematosus) 是一种全身性狼.

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