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Current Computer-Aided Drug Design

Editor-in-Chief

ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Research Article

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

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

Volume 17 , Issue 6 , 2021

Published on: 07 September, 2020

Page: [838 - 848] Pages: 11

DOI: 10.2174/1573409916666200907160434

Price: $65

Abstract

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.

Keywords: Synthesis and characterization, antiproliferative activity, hela cell line, molecular docking, anti-apoptotic proteins, MPAEA.

Graphical Abstract

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