Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines

(E-pub Ahead of Print)

Author(s): Nevin Çankaya*, Mehmetcan İzdal, Serap Yalçin Azarkan

Journal Name: Current Computer-Aided Drug Design

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Background: In recent years, 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 pacetamide and MPAEA have been investigated by XTT cell proliferation assay on the HeLa cell line. IC50 values of pacetamide and MPAEA have been identified on the HeLa cell line. Further, 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 were calculated and used as descriptor.

Conclusion: In vitro and in silico the results demonstrated that MPAEA had potent anticancer activity on HeLa cell line.

Keywords: Synthesis and characterization, Antiproliferative activity, HeLa cell line, Molecular docking, Anti-apoptotic proteins.

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Article Details

(E-pub Ahead of Print)
DOI: 10.2174/1573409916666200907160434
Price: $95

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