[Screening of small molecule inhibitors of IL-15Rα using molecular docking and surface plasmon resonance technology].

Q3 Medicine
生理学报 Pub Date : 2023-10-25
Yi He, Hai-Xia Wang, Min Liu, Jian Yang, Zuo-Li Sun
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引用次数: 0

Abstract

The study aims to explore the active molecules of traditional Chinese medicine that specifically bind to interleukin-15 receptor α (IL-15Rα) using molecular docking and surface plasmon resonance (SPR) technology. AutoDock molecular docking software was used to perform simulated docking of more than 3 000 compounds from 48 traditional Chinese medicines at IL-15Rα and screen the specific binding compounds. Then Biocore T200 biomolecular interaction analysis system of SPR was used to confirm the binding specificity of the selected target compounds. Finally, the biological effects of the target compounds on IL-15Rα were verified by cell biological experiments. The results showed that neoprzewaquinone A (Neo) possessed the highest specific binding affinity among the active molecules from traditional Chinese medicine, and the dissociation constant (KD) value was (0.62 ± 0.20) µmol/L. The results of cell experiment showed that Neo significantly inhibited the proliferation of Mo7e cells induced by IL-15, and the IC50 was 1.075 µmol/L, approximately 1/120 of the IC50 of Cefazolin (IL-15 specific antagonist). These results suggest that Neo is a specific inhibitor of IL-15Rα and may be a potential active drug for the treatment of diseases related to the dysfunction of the IL-15Rα signaling.

【利用分子对接和表面等离子体共振技术筛选IL-15Rα的小分子抑制剂】。
本研究旨在利用分子对接和表面等离子体共振(SPR)技术,探索与白细胞介素-15受体α(IL-15Rα)特异性结合的中药活性分子。利用AutoDock分子对接软件对48种中药中的3000多种化合物与IL-15Rα进行模拟对接,筛选出特异性结合化合物。然后使用SPR的Biocore T200生物分子相互作用分析系统来确认所选目标化合物的结合特异性。最后,通过细胞生物学实验验证了靶化合物对IL-15Rα的生物学效应。结果表明,在中药活性分子中,新对苯二酚A(Neo)具有最高的特异性结合亲和力,解离常数(KD)值为(0.62±0.20)µmol/L。细胞实验结果表明,Neo显著抑制IL-15诱导的Mo7e细胞增殖,IC50为1.075µmol/L,约为头孢唑林(IL-15特异性拮抗剂)IC50的1/120。这些结果表明,Neo是IL-15Rα的特异性抑制剂,可能是一种潜在的活性药物,用于治疗与IL-15Rβ信号传导功能障碍相关的疾病。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
生理学报
生理学报 Medicine-Medicine (all)
CiteScore
1.20
自引率
0.00%
发文量
4820
期刊介绍: Acta Physiologica Sinica (APS) is sponsored by the Chinese Association for Physiological Sciences and Shanghai Institutes of Biological Sciences, Chinese Academy of Sciences (CAS), and is published bimonthly by the Science Press, China. APS publishes original research articles in the field of physiology as well as research contributions from other biomedical disciplines and proceedings of conferences and symposia of physiological sciences. Besides “Original Research Articles”, the journal also provides columns as “Brief Review”, “Rapid Communication”, “Experimental Technique”, and “Letter to the Editor”. Articles are published in either Chinese or English according to authors’ submission.
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