Ni(II) complexes with 1,3,2,4‐dithiadiphosphetane 2,4‐disulfide‐based ligands: Structural insights, theoretical studies, and anticancer activities

• Published in: Applied organometallic chemistry 2022-10, Vol.36 (10), p.n/a
• Main Authors: Bulat, Elif, Sağlam, Ertuğrul Gazi, Zeyrek, Celal Tuğrul, Akkoç, Senem, Zorlu, Yunus, Dal, Hakan
• Format: Article
• Language: English
• Subjects: 2,4‐diorganyl‐1,3,2,4‐dithiadiphosphetan‐2,4‐disulfide; anticancer; Anticancer properties; Antigens; Chemistry; Colon; Crystallography; Density functional theory; dithiophosphonato complexes; Esters; Ethanol; Ligands; Molecular docking; perthiophosphonic acid anhydrides; Proteins; Reagents
• ISSN: 0268-2605; 1099-0739
• DOI: 10.1002/aoc.6821

The first synthesis of 2,4‐bis(3,4‐dimethoxyphenyl)‐1,3‐dithia‐2,4‐diphosphetane 2,4‐disulfide (SAV‐A1 reagent) was achieved. Seven oxo‐alkyl esters (HLn) were synthesized thereof. Ni(II) complexes ([Ni(Ln)2]) of these ligands were prepared in ethanol. The structures were identified by spectral studies. Ni(II) complexes were unambiguously determined by X‐ray crystallography. In addition, the ligands and their Ni(II) complexes were tested on two different human cancer cell lines, including liver and colon. Moreover, density functional theory (DFT) calculations of the Ni(II) complexes were performed, and the molecular docking studies of these compounds with liver cancer protein, PDB ID: 3WZE and colon cancer antigen proteins, ID 2HQ6 were presented to investigate and predict potential interactions. 2,4‐bis(3,4‐dimethoxyphenyl)‐1,3‐dithia‐2,4‐diphosphetane 2,4‐disulfide and its derivatives were synthesized and characterized for the first time. Single crystal X‐ray diffraction analysis and theoretical studies of the Ni(II) complexes were done. In vitro anticancer activities of ligands and their derivatives were studied.