Cytotoxic Activity and Molecular Docking Studies of ONNO Type Salophen Schiff Base Metal Complexes
ChemistryOpen, cilt.15, sa.11, 2026 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 15 Sayı: 11
- Basım Tarihi: 2026
- Doi Numarası: 10.1002/open.70336
- Dergi Adı: ChemistryOpen
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Compendex, EMBASE, MEDLINE, Directory of Open Access Journals, Academic Search Ultimate (EBSCO), Materials Science & Engineering Collection (ProQuest), Technology Collection (ProQuest)
- Anahtar Kelimeler: cytotoxic activity, metal complexes, molecular docking, molecular dynamics simulation, ONNO type Schiff base
- Süleyman Demirel Üniversitesi Adresli: Evet
Özet
A Schiff base ligand (H2L) was synthesized through the condensation of 3,5-dibromo-2-hydroxybenzaldehyde with 1,2-phenylenediamine and subsequently complexed with Cu(II), Ni(II), Pt(II), Fe(II), and Pd(II) ions. Synthesized compounds were examined using FT-IR, UV–Vis, NMR, mass, elemental analysis, molar conductivity, and magnetic susceptibility. The H2L and transition metal complexes were tested for their cytotoxic activity potential against human liver carcinoma (HepG2) and lung adenocarcinoma (A549) cell lines. The cytotoxic activities of compounds were determined based on their IC50 values. The Pt(II) complex exhibited high cytotoxic activity against both HepG2 and A549 cell lines; the IC50 values were obtained as 13.32 and 12.26 µM, respectively. In contrast, the Ni(II) and Fe(II) complexes displayed relatively weaker cytotoxic effects. The geometry of the PtL complex was optimized through density functional theory (DFT) calculations. Molecular docking studies were conducted to elucidate the noncovalent interactions between the optimized PtL complex and the active sites of protein BCL-2 (PDB ID: 6QGK), selected as a putative molecular target relevant to HepG2 cells, using the DFT optimized geometry of PtL.