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Akademisyenler > Halit MUĞLU > Yayın Detayı

New 5‑iodoisatin‑thiosemicarbazones: preparation, spectroscopic characterization, antioxidant, urease inhibition activities, DFT studies, molecular docking, and molecular dynamic simulations    
Yazarlar (7)
Hasan Yakan
Ondokuz Mayis Üniversitesi, Türkiye
Doç. Dr. Halit MUĞLU Doç. Dr. Halit MUĞLU
Kastamonu Üniversitesi, Türkiye
Prof. Dr. Temel Kan BAKIR Prof. Dr. Temel Kan BAKIR
Kastamonu Üniversitesi, Türkiye
Semiha Yenigün
Ondokuz Mayis Üniversitesi, Türkiye
Amhimmid Ghayth Amhimmid Misbah
Kastamonu Üniversitesi, Türkiye
Prof. Dr. Muhammet Serdar ÇAVUŞ Prof. Dr. Muhammet Serdar ÇAVUŞ
Kastamonu Üniversitesi, Türkiye
Tevfik Özen
Ondokuz Mayis Üniversitesi, Türkiye
Devamını Göster
Özet
New isatin-thiosemicarbazone compounds (1–7) were synthesized from numerous thiosemicarbazides and 5-iodoisatin with high yields and efficient methods. The compounds' structures were characterized through FT-IR, 1H NMR, and 13C NMR spectroscopy, supported by elemental analysis. Density functional theory (DFT) calculations were employed to investigate the structural and electronic properties of the compounds, with a discussion on their correlation to antioxidant activity. The antioxidant potential of the synthesized compounds was evaluated in vitro using the 1,1-diphenyl-2-picryl hydrazyl (DPPH.) free radical scavenging assay. These compounds exhibited IC50 values ranging from 15.36 ± 0.03 to 22.46 ± 0.05 μM, with compound 7 demonstrating the best antioxidant activity among them. The free radical scavenging effects of the compounds, based on their IC50 values, followed the order: 7 > 4 > 6 > 5 > 3 > 2 > 1. Urease inhibition of the samples and their interactions with urease were examined, and it was determined that compound 2 showed the best inhibition effect and interaction as 1.62 ± 0.05 µg/mL and − 7.70 kcal/mol, respectively. Molecular docking was used to ascertain how each molecule interacted with the active areas of the urease enzymes. In addition, molecular dynamics simulation was performed to determine the state of the complex it formed with the enzyme. The current study determined that in vivo biochemical tests of effective thiosemicarbazones could be used to evaluate useful application sectors such as the biological and pharmaceutical fields.
Anahtar Kelimeler
Antioxidant activity | DFT | Molecular docking | Spectroscopic characterization | Thiosemicarbazones | Urease inhibition
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı Research on Chemical Intermediates
Dergi ISSN 0003-9861 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 09-2025
Sayı 1
Doi Numarası 10.1007/s11164-025-05761-8
Makale Linki 10.1007/s11164-025-05761-8
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
New 5‑iodoisatin‑thiosemicarbazones: preparation, spectroscopic characterization, antioxidant, urease inhibition activities, DFT studies, molecular docking, and molecular dynamic simulations

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