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Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines.
Current Computer-Aided Drug Design ( IF 1.7 ) Pub Date : 2021-01-01 , DOI: 10.2174/1573409916666200907160434
Nevin Çankaya 1 , Mehmetcan İzdal 2 , Serap Yalçin Azarkan 3
Affiliation  

BACKGROUND In recent years, the discovery and development of new drugs play a critical role in cancer therapy. OBJECTIVE In this study, the effect of MPAEA and p-acetamide on cellular toxicity and on silico in HeLa cancer cells have been investigated. METHODS 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. RESULTS 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. CONCLUSION In vitro and in silico, the results demonstrated that MPAEA had potent anticancer activity on the HeLa cell line.

中文翻译:

新型氧代丙烯酸酯和乙酰胺对 HeLa 癌细胞系的合成、表征、生物学评价和分子对接研究。

背景技术近年来,新药的发现和开发在癌症治疗中发挥着关键作用。目的在本研究中,研究了 MPAEA 和对乙酰胺对 HeLa 癌细胞的细胞毒性和硅的影响。方法 在本研究中,合成了 2-氯-N-(4-甲氧基苯基)乙酰胺(对乙酰胺)和 2-(4-甲氧基苯基氨基)-2-氧代乙基丙烯酸酯(MPAEA),并通过 FTIR、1H 和 13C 对其进行了表征。 -核磁共振。已通过 HeLa 细胞系上的 XTT 细胞增殖试验研究了对乙酰胺和 MPAEA 的细胞毒性。已在 HeLa 细胞系中鉴定了对乙酰胺和 MPAEA 的 IC50 值。此外,Autodock Vina 使用 BCL-2 (PDB ID: 4MAN)、BCL-W (PDB ID: 2Y6W)、MCl-1 (PDB ID: 5FDO) AKT (PDB ID: 4GV1) 和BRAF(PDB ID:5VAM)作为抗癌活性的可能凋亡靶点。结果根据所得结果,成功合成了MPAEA和对乙酰胺并对其进行了表征。通过分子对接评估配体和抗凋亡蛋白之间的相互作用,并计算它们的结合自由能并用作描述符。结论 在体外和计算机中,结果表明 MPAEA 对 HeLa 细胞系具有有效的抗癌活性。
更新日期:2020-09-07
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