Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches

Gamze Tüzün; Koray Sayin; Burak Tüzün

doi:10.33435/tcandtc.1708573

Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches

Abstract

In this study, the electronic structure, reactivity, molecular docking interactions, and pharmacokinetic properties of eight different octanediamide derivative compounds were investigated to evaluate their potential as antiviral agents against the monkeypox virus (MPXV). Quantum chemical parameters such as HOMO-LUMO energy levels, energy gap (ΔE), chemical hardness, softness, electronegativity, chemical potential, electrophilicity index, and dipole moment were calculated at the HF/6-31++G(d,p) level using Gaussian 09. The docking behaviors of the molecules were evaluated via the Schrödinger Maestro platform against two critical monkeypox virus proteins (PDB IDs: 2V54 and 6BED). In parallel, ADME/T predictions were performed using the QikProp module to evaluate their drug-likeness and pharmacokinetic suitability. Results revealed that molecule 7 was the most reactive and electrophilic compound, while molecule 4 demonstrated the greatest electronic stability. Docking analysis indicated that molecule 5 and 8 displayed the strongest binding interactions with MPXV proteins. Furthermore, molecule 3 exhibited the most favorable ADME profile with high membrane permeability and acceptable solubility. These findings suggest that several of the studied compounds, particularly molecules 3, 5, 7, and 8, are promising antiviral candidates for further in vitro and in vivo evaluation against monkeypox virus.

Keywords

Ethical Statement

Bu çalışmanın hazırlanma sürecinde bilimsel ve etik ilkelere uyulduğu ve yararlanılan tüm çalışmaların kaynakçada belirtildiği beyan olunur / It is declared that scientific and ethical principles have been followed while carrying out and writing this study and that all the sources used have been properly cited.

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Details

Primary Language

English

Subjects

Molecular Imaging, Physical Chemistry (Other)

Journal Section

Research Article

Authors

Gamze Tüzün ^*
0000-0002-5876-2046
Türkiye

Koray Sayin
0000-0001-6648-5010
Türkiye

Burak Tüzün
0000-0002-0420-2043
Türkiye

Early Pub Date

June 23, 2025

Publication Date

December 26, 2025

Submission Date

May 29, 2025

Acceptance Date

June 5, 2025

Published in Issue

Year 2025 Volume: 9 Number: 5

DOI

https://doi.org/10.33435/tcandtc.1708573

IZ

https://izlik.org/JA97ZY33YW

Cite

RIS / Bibtex

APA

Tüzün, G., Sayin, K., & Tüzün, B. (2025). Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches. Turkish Computational and Theoretical Chemistry, 9(5), 62-76. https://doi.org/10.33435/tcandtc.1708573

AMA

1.Tüzün G, Sayin K, Tüzün B. Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches. Turkish Comp Theo Chem (TC&TC). 2025;9(5):62-76. doi:10.33435/tcandtc.1708573

Chicago

Tüzün, Gamze, Koray Sayin, and Burak Tüzün. 2025. “Computational Investigation of Octanediamide Derivatives As Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches”. Turkish Computational and Theoretical Chemistry 9 (5): 62-76. https://doi.org/10.33435/tcandtc.1708573.

EndNote

Tüzün G, Sayin K, Tüzün B (December 1, 2025) Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches. Turkish Computational and Theoretical Chemistry 9 5 62–76.

IEEE

[1]G. Tüzün, K. Sayin, and B. Tüzün, “Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches”, Turkish Comp Theo Chem (TC&TC), vol. 9, no. 5, pp. 62–76, Dec. 2025, doi: 10.33435/tcandtc.1708573.

ISNAD

Tüzün, Gamze - Sayin, Koray - Tüzün, Burak. “Computational Investigation of Octanediamide Derivatives As Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches”. Turkish Computational and Theoretical Chemistry 9/5 (December 1, 2025): 62-76. https://doi.org/10.33435/tcandtc.1708573.

JAMA

1.Tüzün G, Sayin K, Tüzün B. Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches. Turkish Comp Theo Chem (TC&TC). 2025;9:62–76.

MLA

Tüzün, Gamze, et al. “Computational Investigation of Octanediamide Derivatives As Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches”. Turkish Computational and Theoretical Chemistry, vol. 9, no. 5, Dec. 2025, pp. 62-76, doi:10.33435/tcandtc.1708573.

Vancouver

1.Gamze Tüzün, Koray Sayin, Burak Tüzün. Computational Investigation of Octanediamide Derivatives as Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches. Turkish Comp Theo Chem (TC&TC). 2025 Dec. 1;9(5):62-76. doi:10.33435/tcandtc.1708573

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