In Silico Studies of a Novel Scaffold of Acetylsalicylic Acid Derivatives Against EGFR by Molecular Docking and Molecular Dynamics Simulations

Alpaslan Bayrakdar

doi:10.17776/csj.1410033

EN

In Silico Studies of a Novel Scaffold of Acetylsalicylic Acid Derivatives Against EGFR by Molecular Docking and Molecular Dynamics Simulations

Abstract

In this study, a molecular docking study was performed to propose the acetylsalicylic acid derivative 2-[(4-Acetylphenyl)carbamoyl]phenyl acetate (AMPBS) as a potential cancer candidate targeting the Epidermal Growth Factor Receptor (EGFR). The native ligand erlotinib was used as a control compound. The calculated docking score of -7.4 kcal/mol compared to the native ligand erlotinib of -7.0 kcal/mol of AMPBS compound revealed a promising anticancer activity. The stability of the complex was interpreted by careful analysis of the root mean square deviation (RMSD), root mean square fluctuations (RMSF) and mean hydrogen bond number (Hb) plots obtained from the MD trajectories. The ADMET properties of AMPBS were evaluated using relevant online tools. Drug-likeness studies showed that AMPBS is suitable for use in living organisms. It was predicted that AMPBS in the active pocket could be a promising inhibitor due to its high binding energy, interaction mechanism and retention in the active pocket.

Keywords

Thanks

I would like to acknowledge the support provided by the project Grant No: 2013FBE013 at Pamukkale University.

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Details

Primary Language

English

Subjects

Pharmaceutical Chemistry , Atomic and Molecular Physics

Journal Section

Research Article

Authors

Alpaslan Bayrakdar ^*
0000-0001-7967-2245
Türkiye

Publication Date

June 30, 2024

Submission Date

December 26, 2023

Acceptance Date

June 6, 2024

Published in Issue

Year 2024 Volume: 45 Number: 2

DOI

https://doi.org/10.17776/csj.1410033

IZ

https://izlik.org/JA74RU72WY

Cite

RIS / Bibtex

APA

Bayrakdar, A. (2024). In Silico Studies of a Novel Scaffold of Acetylsalicylic Acid Derivatives Against EGFR by Molecular Docking and Molecular Dynamics Simulations. Cumhuriyet Science Journal, 45(2), 274-281. https://doi.org/10.17776/csj.1410033

Cited By

Synthesis, characterization and in silico studies of some pyrazolo-acridine hybrid compounds as antimicrobial agents

Journal of Molecular Structure

https://doi.org/10.1016/j.molstruc.2025.142558

Öz

In Silico Studies of a Novel Scaffold of Acetylsalicylic Acid Derivatives Against EGFR by Molecular Docking and Molecular Dynamics Simulations

Abstract

Keywords

Thanks

References

Details

Primary Language

Subjects

Journal Section

Authors

Publication Date

Submission Date

Acceptance Date

Published in Issue

DOI

IZ

Cite

Cited By

Synthesis, characterization and in silico studies of some pyrazolo-acridine hybrid compounds as antimicrobial agents