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Journals / Turkish Computational and Theoretical Chemistry / 2025 / Volume: 9 Issue: 5 Special Issue

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

Gamze Tüzün(CUMHURIYET UNIVERSITY, FACULTY OF SCIENCE)0000-0002-5876-2046
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Publication Date
2025-12-26
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AI Summary & Key Takeaways

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⚡ TL;DR(Too Long; Didn't Read)

The results showed that molecule 6 exhibited the highest stability and electrophilicity, while molecule 8 demonstrated the greatest reactivity and polarity.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
📊
Key Findings & Data: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.
💡
Conclusion & Impact:The results showed that molecule 6 exhibited the highest stability and electrophilicity, while molecule 8 demonstrated the greatest reactivity and polarity.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Nipah virus · Molecular docking · DFT

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.

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Cite This Article

Tüzün, G. (2025). Activities of tetrahydrobenzothiazole derivative compounds against Nipah virus by HF method and Molecular docking calculations. Turkish Computational and Theoretical Chemistry, Volume: 9 Issue: 5 Special Issue. https://doi.org/10.33435/tcandtc.1708544

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