N-cyclohexylacrylamıde (NCA), the synthesized compound, was evaluated for their cytotoxic activities against HeLa cancer cell line. Also, the current study has been analyzed by the use of molecular docking as protein-ligand interactions play a vital role in drug design. The docking study of NCA was performed with BCL-2, BCL-W, MCl-1, AKT, BRAF, CDK2, VEGFR, EGFR PARP1, CDK6 proteins. The 3D structures of proteins were obtained from the protein data bank and 3D structure of NCA compounds using GAUSSIAN. The in silico molecular docking results indicated that NCA compound can inhibit cancer-related proteins and can play a role as potential lead compounds for developing new drugs for cancer therapy with chemical modification.

中文翻译：

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N-环己基丙烯酰胺的抗增殖活性及其与蛋白质的相互作用

评估了合成化合物 N-环己基丙烯酰胺 (NCA) 对 HeLa 癌细胞系的细胞毒活性。此外，当前的研究还通过使用分子对接进行了分析，因为蛋白质-配体相互作用在药物设计中发挥着至关重要的作用。NCA与BCL-2、BCL-W、MCl-1、AKT、BRAF、CDK2、VEGFR、EGFR PARP1、CDK6蛋白进行对接研究。蛋白质的 3D 结构是从蛋白质数据库中获得的，并且使用 GAUSSIAN 获得了 NCA 化合物的 3D 结构。计算机分子对接结果表明，NCA化合物可以抑制癌症相关蛋白，可以作为潜在的先导化合物，用于开发化学修饰的癌症治疗新药。