Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on HeLa Cancer Cell Lines
Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net..
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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:17 |
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| Enthalten in: |
Current computer-aided drug design - 17(2021), 6 vom: 15., Seite 838-848 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Çankaya, Nevin [VerfasserIn] |
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| Links: |
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| Themen: |
Acetamides |
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| Anmerkungen: |
Date Completed 13.01.2022 Date Revised 13.01.2022 published: Print Citation Status MEDLINE |
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| doi: |
10.2174/1573409916666200907160434 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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NLM314677615 |
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| 500 | |a Date Revised 13.01.2022 | ||
| 500 | |a published: Print | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Copyright© Bentham Science Publishers; For any queries, please email at epubbenthamscience.net. | ||
| 520 | |a BACKGROUND: In recent years, the discovery and development of new drugs play a critical role in cancer therapy | ||
| 520 | |a OBJECTIVE: In this study, the effect of MPAEA and p-acetamide on cellular toxicity and on silico in HeLa cancer cells have been investigated | ||
| 520 | |a 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 | ||
| 520 | |a 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 | ||
| 520 | |a CONCLUSION: In vitro and in silico, the results demonstrated that MPAEA had potent anticancer activity on the HeLa cell line | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a MPAEA. | |
| 650 | 4 | |a Synthesis and characterization | |
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| 650 | 4 | |a molecular docking | |
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| 650 | 7 | |a Antineoplastic Agents |2 NLM | |
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