Anticancer nickel(II) aroylhydrazone complexes: From crystal structures to computational reactivity
Journal of Chemical Sciences, cilt.138, sa.4, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 138 Sayı: 4
- Basım Tarihi: 2026
- Doi Numarası: 10.1007/s12039-026-02578-9
- Dergi Adı: Journal of Chemical Sciences
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Aerospace Database, Chemical Abstracts Core, Compendex, Academic Search Ultimate (EBSCO), Natural Science Collection (ProQuest), Biological Science Database (ProQuest), Engineering Source (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Anahtar Kelimeler: Crystal structure, molecular docking, Nickel(II) complex, quantum chemical descriptors
- Sivas Cumhuriyet Üniversitesi Adresli: Evet
Özet
Substituted aroylhydrazone based novel nickel(II) complexes (1–4) were synthesized and well characterized using different spectroscopic studies, magnetic susceptibility and conductivity measurements. The SCXRD studies revealed that the complex 3a is bis-ligated and exhibits distorted octahedral geometry with both ligands in enolate forms. Magnetic susceptibility measurements suggest an octahedral geometry around Ni(II) center for complexes 1–3 whereas 4 adopts a tetrahedral structure. The molecular structures of the complexes are optimized in the gas phase at B3LYP/SDD/6-31+G(d,p) level of theory and quantum chemical descriptors were calculated via computational method. Furthermore, molecular docking studies were conducted to evaluate the in silico anticancer activity of the complexes with breast (6CZ2) and lung cancer cell lines (1X2J). These results underscore their versatility as candidates for supramolecular chemistry and potential pharmacological applications.