Bio-active mixed ligand Cu(II) and Zn(II) complexes of pyrimidine derivative Schiff base: DFT calculation, antimicrobial, antioxidant, DNA binding, anticancer and molecular docking studies. Issue 8 (24th May 2021)

• Record Type: Journal Article
• Authors: Revathi, Nagaraj; Sankarganesh, Murugesan; Dhaveethu Raja, Jeyaraj; Vinoth Kumar, Gujuluva Gangatharan; Sakthivel, Arumugam; Rajasekaran, Ramalingam
• Is Part Of: Journal of biomolecular structure & dynamics. Volume 39:Issue 8(2021)
• Page Start: 3012
• Page End: 3024
• Publication Date: 2021-05-24
• Subjects: Bioactive -- DFT -- antimicrobial -- cleavage -- binding -- docking -- anticancer; Biomolecules -- Periodicals; Molecular structure -- Periodicals; Molecular Biology -- Periodicals; Biomechanics -- Periodicals; 572
• DOI: 10.1080/07391102.2020.1759454
• Languages: English
• ISSNs: 0739-1102

Abstract

Abstract: A new series of bio active Cu(II) and Zn(II) complexes [CuL(phen)](OOCCH3 ) (1 ), [ZnL(phen)](OOCCH3 ) (2 ), [CuL(bpy)](OOCCH3 ) (3 ), [ZnL(bpy)](OOCCH3 ) (4 ) have been synthesized using the pyrimidine derivative Schiff base (HL ) [HL = 2-(4, 6-dimethylpyrimidin-2-ylimino)methyl)-4-nitrophenol], 1, 10-phenanthroline (phen), 2, 2'-bipyridine (bpy) and acetate salts of Cu(II) and Zn(II). UV-Visible, FT-IR, 1 H-NMR, ESR, elemental analysis, molar conductance and EI-MS spectral techniques have been used to endorse the square planar geometry for the complexes 1 –4 . The optimized molecular structure and the harmonic vibrational frequencies have been scrutinized by DFT methods. The antibacterial and antifungal activity of Schiff base (HL ) and complexes 1 –4 indicates that complex 1 acts as good antimicrobial agent against microbial strains than HL, complexes 2 –4 and standard drugs streptomycin and nystatin. DNA cleavage study of the complexes 1 –4 exposes that complexes 1 and 3 spectacle good cleaving agent than complexes 2 and 4 . The interaction of complexes 1 –4 with CT DNA using absorption, emission and viscometric measurements signifies that complexes 1 –4 bind via an intercalation mode. The highest binding constants ( K b ) for the complex 1 is confirmed as 7.83 × 10 3 M −1 and 2.98 × 10 4 M −1 by absorption and emission spectrum respectively. These experimental observations were found to be close to the theoretical observations investigated by the molecular docking technique. Antioxidant property of the complexes 1 –4 using DPPH assay clinches that complex 1 produces significant scavenging effect than other compounds. The result of in vitro cytotoxicity of the Schiff base (HL ) and complexes 1 –4 shows that complex 1 shows better ability to inhibit the growth of cancer cells. Communicated by Ramaswamy H. Sarma GRAPHICAL ABSTRACT: Highlights: All synthesized complexes are good inhibitive nature. DFT are compassionate to reconnoitre the enhanced structure and chemical reactivity of the complexes. Complex 1 has strong DNA binding/cleaving efficacy through intercalation binding mode. DNA binding effect has also been proved by molecular docking studies. Complex 1 may be an appreciated material in cancer chemotherapy mediators in imminent years.