Modulation of inhibitor kappa B kinase-beta (IKK-β) kinase activity could be useful for preventing inflammation that serves an efficient role in protection against cardiovascular diseases (CVDs). IKK-β induces inflammation by activating transcription factor NF-kappa B (NF-κB) through phosphorylation of IκB. Therefore, IKK-β is considered an interesting target for protecting and treating CVDs. The cardioprotective potential of terpenoids, alkaloids and quinines may be related to modulating inflammatory responses. In this study, the interactions between different classes of inhibitors and IKK-β were investigated, through the application of SystemsDock. Molecular docking results showed that Diosgenin and Ginsenoside Re were the top docking score compounds. Diosgenin and Ginsenoside Re are the most promising IKK-β inhibitors in terpenoids, alkaloids, and quinones. Diosgenin and Ginsenoside Re could be helpful to find the lead compounds on designing and developing novel cardioprotective agents.

中文翻译：

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植物化学物质作为潜在的IKK-β抑制剂，可用于治疗植物保存中的心血管疾病：萜类，生物碱和醌。

调节抑制剂κB激酶（IKK-β）激酶活性可用于预防炎症，在保护心血管疾病（CVD）中起有效作用。IKK-β通过IκB的磷酸化激活转录因子NF-κB（NF-κB）诱导炎症。因此，IKK-β被认为是保护和治疗CVD的有趣靶标。萜类，生物碱和奎宁类的心脏保护作用可能与调节炎症反应有关。在这项研究中，通过使用SystemsDock研究了不同种类的抑制剂与IKK-β之间的相互作用。分子对接结果表明薯Di皂甙元和人参皂甙Re是对接得分最高的化合物。薯os皂甙元和人参皂甙Re是类萜，生物碱中最有希望的IKK-β抑制剂，和醌。薯os皂甙元和人参皂甙Re可能有助于寻找设计和开发新型心脏保护剂的先导化合物。