Background: Multicentric Castleman Disease (MCD) is a confrontational lymphoproliferative disorder described by symptoms such as lymph node proliferation, unwarranted secretion of inflammatory cytokines, hyperactive immune system, and in severe cases, multiple organ dysfunction. Interleukin-6 (IL-6) is a pleiotropic cytokine which is involved in a large range of physiological processes in our body such as pro-inflammation, anti-inflammation, differentiation of T-cells and is reported to be a key pathological factor in MCD. In the case of MCD, it was observed that IL-6 is overproduced from T-cells and macrophages which disturb Hepcidin, a vital regulator of iron trafficking in macrophage. The present study endeavour to expound the inhibitor which binds to IL-6 protein receptor with high affinity.

Methods: MolegroVirtual Docker software was employed to find the best-established drug from the list of selected inhibitors of IL-6. This compound was subjected to virtual screening against PubChem database to get inhibitors with a very similar structure. These inhibitors were docked to obtain a compound binding with high affinity to the target protein. The established compound and the virtual screened compound were subjected to relative analysis of interactivity energy variables and ADMET profile studies.

Results: Among all the selected inhibitors, the virtual screened compound PubChem CID: 101119084 is seen to possess the highest affinity with the target protein. Comparative studies and ADMET analysis further implicate this compound as a better inhibitor of the IL-6 protein.

Conclusion: Hence, this compound recognized in the study possesses high potential as an IL-6 inhibitor which might assist in the treatment of Multicentric Castleman Disease and should be examined for its efficiency by in vivo studies.

背景：多中心卡斯尔曼病 (MCD) 是一种对抗性淋巴组织增生性疾病，其症状包括淋巴结增殖、炎性细胞因子的无端分泌、免疫系统过度活跃，在严重的情况下还会出现多器官功能障碍。白细胞介素 6 (IL-6) 是一种多效性细胞因子，它参与我们体内的多种生理过程，如促炎、抗炎、T 细胞分化，据报道是一种关键的病理因素。 MCD。在 MCD 的情况下，观察到 IL-6 从 T 细胞和巨噬细胞过度产生，这些 T 细胞和巨噬细胞干扰了铁调素，铁调素是巨噬细胞中铁运输的重要调节剂。本研究致力于阐述与IL-6蛋白受体高亲和力结合的抑制剂。

方法：使用 MolegroVirtual Docker 软件从选定的 IL-6 抑制剂列表中寻找最成熟的药物。对该化合物进行了针对 PubChem 数据库的虚拟筛选，以获得具有非常相似结构的抑制剂。这些抑制剂对接以获得与靶蛋白具有高亲和力的化合物。对建立的化合物和虚拟筛选的化合物进行相互作用能量变量的相对分析和 ADMET 曲线研究。

结果：在所有选定的抑制剂中，虚拟筛选的化合物 PubChem CID：101119084 被认为与目标蛋白具有最高的亲和力。比较研究和 ADMET 分析进一步表明该化合物是 IL-6 蛋白的更好抑制剂。

结论：因此，研究中发现的这种化合物作为 IL-6 抑制剂具有很高的潜力，可能有助于治疗多中心卡斯尔曼病，应通过体内研究检查其有效性。