NEK7蛋白质对纺锤体形成、细胞分裂和NLRP3炎性小体受体的激活都是必需的。NEK7异常表达被认为与转移生长和严重炎性病症（如风湿性关节炎、肝硬化和痛风）有关。NEK7是抗癌药物开发的一个新兴靶点。在此背景下，使用PubChem数据库检索了675个化合物库和FDA批准的蛋白激酶抑制剂，并通过计算实验进行了全面检查。计算研究调查了与靶蛋白相关的药物候选物的结合取向、电子和热力学特性。利用密度泛函理论和分子对接研究药物与NEK7的结合相互作用。分子动力学模拟评估复合物的相互作用和稳定性。DFT分析表明，所选化合物在液态和气态状态下都保持有相当程度的化学反应性。根据分子对接研究，Alectinib、Crizotinib和化合物146476703都表现出良好的分子相互作用，对应的分子对接得分分别为-32.76、-30.54和-34.34 kJ/mol。此外，MD模拟确定了复合物在200ns生产运行期间的稳定性和动态特性。本研究的发现表明，Alectinib、Crizotinib和化合物146476703可以成功抑制NEK7蛋白的过度表达。为了发现更有效的针对NEK7的药物，推荐合成Alectinib和Crizotinib的衍生物，并在分子水平上开展更多的体外和体内研究。 © 2023.作者。

The NEK7 protein is required for spindle formation, cell division, and the activation of the NLRP3 inflammasome receptor. The aberrant expression of NEK7 has been implicated to the growth of metastasis and severe inflammatory conditions like rheumatoid arthritis, liver cirrhosis, and gout. An emergent target for the development of anti-cancer drugs is NEK7. In this context, the PubChem database was used to retrieve the 675 compound library and FDA-approved protein kinase inhibitors, which were then thoroughly examined via in-silico experiments. Computational studies investigated the binding orientation, electronic, and thermodynamic characteristics of drug candidates related to target protein. Drugs were investigated using density functional theory and molecular docking to find binding interactions with NEK7. Molecular dynamic simulations assessed interactions and stability of protein-ligand complex. DFT analyses showed that selected compounds maintained a significant amount of chemical reactivity in both liquid and gaseous states. Alectinib, Crizotinib, and compound 146476703 all displayed promising molecular interactions, according to molecular docking studies, with docking scores of - 32.76, - 30.54, and - 34.34 kJ/mol, respectively. Additionally, MD simulations determined the stability and dynamic characteristics of the complex over a 200 ns production run. The current study's findings indicate that the drugs Alectinib, Crizotinib, and compound 146476703 can successfully inhibit the overexpression of the NEK7 protein. To discover more potent drugs against NEK7, it is recommended to synthesize the derivatives of Alectinib and Crizotinib and carry out additional in-vitro and in-vivo studies at the molecular level.© 2023. The Author(s).