Crystal structure, spectroscopic investigation (FT-IR, NMR, and UV–Vis), DFT calculations, and in vitro antioxidant, α-glucosidase, and α-amylase inhibitor activity determination of the ethyl 1H-imidazole-1-carboxylate molecule and its new synthesized silver perchlorate complex

Küçük, Ceyhun; Küçük, Meltem Erdem; ÇÖTELİ, EBRU; ÇELİK, SİBEL; Özdemir, Namık

doi:10.1016/j.inoche.2025.114876

Crystal structure, spectroscopic investigation (FT-IR, NMR, and UV–Vis), DFT calculations, and in vitro antioxidant, α-glucosidase, and α-amylase inhibitor activity determination of the ethyl 1H-imidazole-1-carboxylate molecule and its new synthesized silver perchlorate complex

Yazarlar (5)

Ceyhun Küçük
Zonguldak Bülent Ecevit Üniversitesi, Türkiye

Meltem Erdem Küçük
Zonguldak Bulent Ecevit University, Türkiye

Doç. Dr. Ebru ÇÖTELİ Kırşehir Ahi Evran Üniversitesi, Türkiye

Doç. Dr. Sibel ÇELİK Kırşehir Ahi Evran Üniversitesi, Türkiye

Namık Özdemir
Ondokuz Mayis Üniversitesi, Türkiye

Makale Türü	Özgün Makale
Makale Alt Türü	SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale
Dergi Adı	Inorganic Chemistry Communications
Dergi ISSN	1387-7003 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Dergi Grubu	Q1
Makale Dili	İngilizce
Basım Tarihi	09-2025
Cilt No	179
Sayı	1
Sayfalar	114876 / 0
DOI Numarası	10.1016/j.inoche.2025.114876
Makale Linki	https://doi.org/10.1016/j.inoche.2025.114876

Özet

In this study, spectroscopic characterizations (FT-IR, UV–Vis, and NMR) of the ethyl 1H-imidazole-1-carboxylate (EIMC) ligand and the new synthesized [Ag(EIMC)2]ClO4 complex were performed. Also, the electronic, optical, and biological activity properties of these compounds were investigated. First of all, the EIMC ligand and [Ag(EIMC)2]ClO4 complex were optimized by using suitable basis sets. The theoretical equivalent values of the data in the experimental FT-IR spectrum were calculated for the optimized structures, and it was determined that the theoretical values were in agreement with the experimental results. The spectroscopic characterization stage was completed by recording NMR and UV–Vis spectra and performing theoretical calculations. The energy gap value between the HOMO and LUMO orbitals was found to be 5.66 and 5.08 eV for the free ligand and the synthesized Ag (I) complex. The molecular electrostatic potential maps, electron localization function (ELF) and localized orbital locator (LOL) maps, atomic polar tensor (APT), Hirshfeld, and natural bond orbital (NBO) charge analyses, and Fukui functions were calculated for the gas phase. Experimental results regarding antioxidant and antidiabetic activity showed that especially the ligand had the highest radical scavenging (DPPH^• IC50 = 103.36 µg/mL) and the complex had the highest α-glucosidase (IC50 = 156.12 µg/mL) enzyme inhibition.

Anahtar Kelimeler

1H-imidazole | Biological activity | DFT | Silver perchlorate

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	1
SCOPUS	1

Crystal structure, spectroscopic investigation (FT-IR, NMR, and UV–Vis), DFT calculations, and in vitro antioxidant, α-glucosidase, and α-amylase inhibitor activity determination of the ethyl 1H-imidazole-1-carboxylate molecule and its new synthesized silver perchlorate complex

Dergi Adı	INORGANIC CHEMISTRY COMMUNICATIONS
Yayıncı	Elsevier B.V.
Açık Erişim	Hayır
ISSN	1387-7003
E-ISSN	1879-0259
CiteScore	6,7
SJR	0,758
SNIP	0,885

Crystal structure, spectroscopic investigation (FT-IR, NMR, and UV–Vis), DFT calculations, and in vitro antioxidant, α-glucosidase, and α-amylase inhibitor activity determination of the ethyl 1H-imidazole-1-carboxylate molecule and its new synthesized silver perchlorate complex

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