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

ÇANKAYA N., İzdal M., Azarkan S. Y.

Current Computer-Aided Drug Design, vol.17, no.6, pp.838-848, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 17 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.2174/1573409916666200907160434
  • Journal Name: Current Computer-Aided Drug Design
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Biotechnology Research Abstracts, Chemical Abstracts Core, EMBASE, MEDLINE
  • Page Numbers: pp.838-848
  • Keywords: Anti-apoptotic proteins, Antiproliferative activity, Hela cell line, Molecular docking, MPAEA, Synthesis and characterization
  • Uşak University Affiliated: Yes

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, and13C-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.