Aim and Objective: To evaluate a set of seventy phytochemicals for their potential ability to bind the inhibitor of nuclear factor kappaB kinase beta (IKK-β) which is a prime target for cancer and inflammatory diseases.

Materials and Methods: Seventy phytochemicals were screened against IKK-β enzyme using DFT-based molecular docking technique and the top docking hits were carried forward for molecular dynamics (MD) simulation protocols. The ADME-Toxicity analysis was also carried out for the top docking hits.

Results: Sesamin, matairesinol and resveratrol were found to be the top docking hits with a total score of -413 kJ/mol, -398.11 kJ/mol and 266.73 kJ/mol, respectively. Glu100 and Gly102 were found to be the most common interacting residues. The result from MD simulation observed a stable trajectory with a binding free energy of -107.62 kJ/mol for matairesinol, -120.37 kJ/mol for sesamin and -40.56 kJ/mol for resveratrol. The ADME-Toxicity prediction observed that these compounds fall within the permissible area of Boiled-Egg and it does not violate any rule for pharmacological criteria, drug-likeness etc.

Conclusion: The study interprets that dietary phytochemicals are potent inhibitors of IKK-β enzyme with favorable binding affinity and less toxic effects. In fact, there is a gradual rise in the use of plant-derived molecules because of its lesser side effects compared to chemotherapy. The study has also provided an insight by which the phytochemicals inhibited the IKK-β enzyme. The investigation would also provide in understanding the inhibitory mode of certain dietary phytochemicals in treating cancer.

目的和目的：评估一组七十种植物化学物质结合核因子κB激酶β（IKK-β）抑制剂的潜在能力，IKK-β是癌症和炎症疾病的主要靶点。

材料和方法：使用基于 DFT 的分子对接技术针对 IKK-β 酶筛选了 70 种植物化学物质，并将顶部对接命中用于分子动力学 (MD) 模拟协议。还对顶部对接命中进行了 ADME 毒性分析。

结果：芝麻素、matairesinol和白藜芦醇被发现是最高的对接命中，总分分别为-413 kJ/mol、-398.11 kJ/mol和266.73 kJ/mol。发现 Glu100 和 Gly102 是最常见的相互作用残基。MD模拟结果观察到稳定的轨迹，matairesinol的结合自由能为-107.62 kJ/mol，芝麻素为-120.37 kJ/mol，白藜芦醇为-40.56 kJ/mol。ADME 毒性预测观察到这些化合物属于煮鸡蛋的允许范围内，并且不违反任何药理学标准、药物相似性等规则。

结论：该研究表明，膳食植物化学物质是 IKK-β 酶的有效抑制剂，具有良好的结合亲和力和较小的毒性作用。事实上，植物衍生分子的使用逐渐增加，因为与化学疗法相比，它的副作用更小。该研究还提供了植物化学物质抑制 IKK-β 酶的见解。该研究还将有助于了解某些膳食植物化学物质在治疗癌症方面的抑制模式。