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Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations

Year 2025, Volume: 9 Issue: 5, 26 - 39

Gamze Tüzün

Abstract

In this study, the electronic, biological and pharmacokinetic properties of eight tetrahydrobenzothiazole derivative molecules were investigated to evaluate their potential inhibitory activity against the Nipah virus. Quantum chemical calculations were performed at the HF/6-31++G(d,p) level using Gaussian 09 to determine parameters such as HOMO-LUMO energies, energy gap (ΔE), chemical hardness (η), softness (ε), electronegativity (χ), dipole moment, and total energy. Molecular docking simulations were conducted using the Schrödinger Maestro software against the viral proteins 2VSM and 4CO6, and their interactions were analyzed in terms of Glide scores, binding energies, and key molecular interactions. Additionally, ADME/T predictions were performed using the QikProp module to evaluate the drug-likeness and pharmacokinetic profiles of the compounds. The results showed that molecule 6 exhibited the highest stability and electrophilicity, while molecule 8 demonstrated the greatest reactivity and polarity. Molecule 3 was determined to have the most favorable ADME profile, including high permeability and oral absorption. These findings suggest that several of the studied compounds may serve as promising candidates for further antiviral drug development against the Nipah virus.

Keywords

Nipah 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

Early Pub Date June 23, 2025
Publication Date
Submission Date May 28, 2025
Acceptance Date June 2, 2025
Published in Issue Year 2025 Volume: 9 Issue: 5

Cite

APA Tüzün, G. (2025). Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations. Turkish Computational and Theoretical Chemistry, 9(5), 26-39.
AMA Tüzün G. Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations. Turkish Comp Theo Chem (TC&TC). June 2025;9(5):26-39.
Chicago Tüzün, Gamze. “Activities of Tetrahydrobenzothiazole Derivative Compounds Against Nipah Virus by HF Method and Molecular Docking Calculations”. Turkish Computational and Theoretical Chemistry 9, no. 5 (June 2025): 26-39.
EndNote Tüzün G (June 1, 2025) Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations. Turkish Computational and Theoretical Chemistry 9 5 26–39.
IEEE G. Tüzün, “Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations”, Turkish Comp Theo Chem (TC&TC), vol. 9, no. 5, pp. 26–39, 2025.
ISNAD Tüzün, Gamze. “Activities of Tetrahydrobenzothiazole Derivative Compounds Against Nipah Virus by HF Method and Molecular Docking Calculations”. Turkish Computational and Theoretical Chemistry 9/5 (June 2025), 26-39.
JAMA Tüzün G. Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations. Turkish Comp Theo Chem (TC&TC). 2025;9:26–39.
MLA Tüzün, Gamze. “Activities of Tetrahydrobenzothiazole Derivative Compounds Against Nipah Virus by HF Method and Molecular Docking Calculations”. Turkish Computational and Theoretical Chemistry, vol. 9, no. 5, 2025, pp. 26-39.
Vancouver Tüzün G. Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations. Turkish Comp Theo Chem (TC&TC). 2025;9(5):26-39.

Journal Full Title: Turkish Computational and Theoretical Chemistry


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