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.
摘要：
目的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种中药的3000余种化合物在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BiocoreT200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目标化合物对IL-15Rα的生物学效应。结果表明,中药活性分子中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对IL-15诱导的Mo7e细胞增殖有明显的抑制作用,IC50为1.075μmol/L,约1/120的头孢唑啉（IL-15特异性拮抗剂）的IC50。这些结果表明，Neo是IL-15Rα的特异性抑制剂，可能是治疗与IL-15Rα信号传导功能障碍相关的疾病的潜在活性药物。
