Çankaya Nevin, İzdal Mehmetcan, Azarkan Serap Yalçin
Usak University, Department of Chemistry, Usak,Turkey.
Usak University, Department of Molecular Biology and Genetic, Usak,Turkey.
Curr Comput Aided Drug Des. 2021;17(6):838-848. doi: 10.2174/1573409916666200907160434.
In recent years, the discovery and development of new drugs play a critical role in cancer therapy.
In this study, the effect of MPAEA and p-acetamide on cellular toxicity and on silico in HeLa cancer cells have been investigated.
In this study, 2-choloro-N-(4-methoxyphenyl)acetamide (p-acetamide) and 2-(4- methoxyphenylamino)-2-oxoethyl acrylate (MPAEA) have been synthesized and characterized by FTIR, 1H, and 13C-NMR. Cytotoxicity of p-acetamide and MPAEA have been investigated by XTT cell proliferation assay on the HeLa cell line. IC50 values of p-acetamide and MPAEA have been identified on the HeLa cell line. Further, a molecular docking study was carried out by Autodock Vina using BCL-2 (PDB ID: 4MAN), BCL-W (PDB ID: 2Y6W), MCl-1 (PDB ID: 5FDO) AKT (PDB ID: 4GV1) and BRAF (PDB ID: 5VAM) as a possible apoptotic target for anticancer activity.
According to the obtained results, MPAEA and p-acetamide were successfully synthesized and characterized. The interactions between ligands and anti-apoptotic proteins were evaluated by molecular docking, and their free energy of binding was calculated and used as a descriptor.
In vitro and in silico, the results demonstrated that MPAEA had potent anticancer activity on the HeLa cell line.
近年来，新药的发现与开发在癌症治疗中发挥着关键作用。
本研究考察了MPAEA和对乙酰酰胺对HeLa癌细胞的细胞毒性及计算机模拟效果。
本研究合成了2-氯-N-(4-甲氧基苯基)乙酰胺（对乙酰酰胺）和2-(4-甲氧基苯基氨基)-2-氧代乙基丙烯酸酯（MPAEA），并通过傅里叶变换红外光谱（FTIR）、氢谱（1H）和碳谱（13C-NMR）进行表征。采用XTT细胞增殖试验研究了对乙酰酰胺和MPAEA对HeLa细胞系的细胞毒性。确定了对乙酰酰胺和MPAEA在HeLa细胞系上的半数抑制浓度（IC50）值。此外，使用Autodock Vina进行分子对接研究，以BCL-2（蛋白质数据银行编号：4MAN）、BCL-W（蛋白质数据银行编号：2Y6W）、MCl-1（蛋白质数据银行编号：5FDO）、AKT（蛋白质数据银行编号：4GV1）和BRAF（蛋白质数据银行编号：5VAM）作为抗癌活性的可能凋亡靶点。
根据所得结果，成功合成并表征了MPAEA和对乙酰酰胺。通过分子对接评估配体与抗凋亡蛋白之间的相互作用，并计算其结合自由能作为描述符。
体外和计算机模拟结果表明，MPAEA对HeLa细胞系具有强大的抗癌活性。
