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
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, 1H-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 (Kb) for the complex 1 is confirmed as 7.83 × 103 M-1 and 2.98 × 104 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.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2021 |
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| Erschienen: |
2021 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:39 |
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| Enthalten in: |
Journal of biomolecular structure & dynamics - 39(2021), 8 vom: 01. Mai, Seite 3012-3024 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Revathi, Nagaraj [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 02.07.2021 Date Revised 02.07.2021 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.1080/07391102.2020.1759454 |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM309137462 |
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| 100 | 1 | |a Revathi, Nagaraj |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Bio-active mixed ligand Cu(II) and Zn(II) complexes of pyrimidine derivative Schiff base |b DFT calculation, antimicrobial, antioxidant, DNA binding, anticancer and molecular docking studies |
| 264 | 1 | |c 2021 | |
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| 500 | |a Date Revised 02.07.2021 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a 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, 1H-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 (Kb) for the complex 1 is confirmed as 7.83 × 103 M-1 and 2.98 × 104 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 | ||
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| 700 | 1 | |a Sankarganesh, Murugesan |e verfasserin |4 aut | |
| 700 | 1 | |a Dhaveethu Raja, Jeyaraj |e verfasserin |4 aut | |
| 700 | 1 | |a Vinoth Kumar, Gujuluva Gangatharan |e verfasserin |4 aut | |
| 700 | 1 | |a Sakthivel, Arumugam |e verfasserin |4 aut | |
| 700 | 1 | |a Rajasekaran, Ramalingam |e verfasserin |4 aut | |
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