New transition metal complexes of 1‐phenyl‐2‐((quinolin‐2‐ylmethylene)amino)ethan‐1‐ol Schiff base: Spectroscopic, X‐ray, DFT, Hirshfeld surface analysis, biological, and molecular docking studies. (18th June 2022)

• Record Type: Journal Article
• Authors: Elantabli, Fatma M.; El‐Medani, Samir M.; Kozakiewicz‐Piekarz, Anna; Ramadan, Ramadan M.
• Is Part Of: Applied organometallic chemistry. Volume 36:Number 8(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-06-18
• Subjects: DFT studies -- DNA binding studies -- Hirshfeld surface analysis -- molecular docking -- X‐ray analysis; Organometallic chemistry -- Periodicals; Organometallic compounds -- Periodicals; 547.05
• DOI: 10.1002/aoc.6779
• Languages: English
• ISSNs: 0268-2605

Abstract

Abstract : A novel Schiff base ligand (HL ), derived from the condensation of phenylethanolamine and quinoline‐2‐carboxaldehyde, and its coordination complexes with some transition metal ions, Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Pd(II), were synthesized. The reported new compounds were characterized using different analytical and spectroscopic techniques. The structure of HL and its cobalt complex was also solved by conventional X‐ray diffraction technique. Hirshfeld surface analysis of the ligand and cobalt complexes was investigated. Interesting structural features with unique hydrogen bonding formation were observed. Molecular geometries of HL and the reported complexes were investigated using the DFT‐B3LYP level of theory. The quantum global reactivity descriptors were also calculated. Biological screening and molecular docking studies of the ligand and complexes are reported to explore their potential application as therapeutic drugs. The biological studies and molecular docking were correlated to each other and with the quantum reactivity descriptors. The studies supported that the complexes could bind to DNA via intercalative mode and showed various DNA binding potency. Abstract : A novel Schiff base ligand and its Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Pd(II) complexes were synthesized and characterized. Molecular geometries, biological screening, and molecular docking studies are reported. The derivatives showed various DNA binding potency.