Journals / Bitlis Eren Üniversitesi Fen Bilimleri Dergisi / 2026 / Volume: 15 Issue: 1

Synthesis, Structure Elucidation, Antioxidant, Molecular Docking, Molecular Dynamic Simulation, and MM-PBSA Analysis of Isatin Derivatives Bearing Thiosemicarbazone

Hasan Yakan(ONDOKUZ MAYIS ÜNİVERSİTESİ)0000-0002-4428-4696
Semiha Yenigün(ONDOKUZ MAYIS UNIVERSITY)0000-0002-1979-5427
Halit Muğlu(KASTAMONU UNIVERSITY)0000-0001-8306-2378
Tevfik Ozen(ONDOKUZ MAYIS UNIVERSITY)0000-0003-0133-5630
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Publication Date
2026-03-24
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The findings indicate that certain compounds exhibit promising biological activity in terms of both antioxidant potential and urease inhibition.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:A series of new isatin derivatives bearing thiosemicarbazone (1–8) were obtained using various isatins and N-(2-isopropylphenyl)hydrazinecarbothioamide.
📊
Key Findings & Data:The intermediated thiosemicarbazide was obtained by the reaction of 1-isopropyl-2-isothiocyanatobenzene with hydrazine monohydrate.
💡
Conclusion & Impact:The findings indicate that certain compounds exhibit promising biological activity in terms of both antioxidant potential and urease inhibition.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Isatin · Spectroscopic Elucidation · Antioxidant Activity

Abstract

A series of new isatin derivatives bearing thiosemicarbazone (1–8) were obtained using various isatins and N-(2-isopropylphenyl)hydrazinecarbothioamide. The intermediated thiosemicarbazide was obtained by the reaction of 1-isopropyl-2-isothiocyanatobenzene with hydrazine monohydrate. The structure and purity of all newly synthesized compounds were confirmed through standard analytical techniques, including 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, Fourier-transform infrared (FT-IR) spectroscopy, and elemental analysis. In this study, novel isatin-thiosemicarbazone derivatives were synthesized and structurally characterized using spectroscopic methods. Their antioxidant activities were evaluated by the DPPH˙ scavenging assay. Furthermore, the interactions of the compounds with urease enzyme were investigated through molecular docking and molecular dynamics simulations. The findings indicate that certain compounds exhibit promising biological activity in terms of both antioxidant potential and urease inhibition. The compounds 5 and 3 can be used as inhibitors in the treatment of urease-induced gastric disorders. These results provide valuable insights into the biological relevance of the synthesized molecules.

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Cite This Article

Yakan, H., Yenigün, S., Muğlu, H., Ozen, T. (2026). Synthesis, Structure Elucidation, Antioxidant, Molecular Docking, Molecular Dynamic Simulation, and MM-PBSA Analysis of Isatin Derivatives Bearing Thiosemicarbazone. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, Volume: 15 Issue: 1. https://doi.org/10.17798/bitlisfen.1782134

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