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

Year 2025, Volume: 9 Issue: 5, 62 - 76

Gamze Tüzün , Koray Sayin , Burak Tüzün

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

Monkeypox virus Molecular docking DFT Drug

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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There are 61 citations in total.

Details

Primary Language English
Subjects Molecular Imaging, Physical Chemistry (Other)
Journal Section Research Article
Authors

Gamze Tüzün 0000-0002-5876-2046

Koray Sayin 0000-0001-6648-5010

Burak Tüzün 0000-0002-0420-2043

Early Pub Date June 23, 2025
Publication Date
Submission Date May 29, 2025
Acceptance Date June 5, 2025
Published in Issue Year 2025 Volume: 9 Issue: 5

Cite

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.
AMA 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). June 2025;9(5):62-76.
Chicago Tüzün, Gamze, Koray Sayin, and Burak Tüzün. “Computational Investigation of Octanediamide Derivatives As Potential Inhibitors of Monkeypox Virus: HF and Molecular Docking Approaches”. Turkish Computational and Theoretical Chemistry 9, no. 5 (June 2025): 62-76.
EndNote Tüzün G, Sayin K, Tüzün B (June 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 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, 2025.
ISNAD 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 9/5 (June 2025), 62-76.
JAMA 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, 2025, pp. 62-76.
Vancouver 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.

Journal Full Title: Turkish Computational and Theoretical Chemistry


Journal Abbreviated Title: Turkish Comp Theo Chem (TC&TC)