Synthesis, DNA binding and docking studies of copper(II) complexes containing modified phenanthroline ligands

Lakshmipraba, Jagadeesan; Arunachalam, S.; Solomon, Rajadurai Vijay; Venuvanalingam, Ponnambalam

doi:10.1080/00958972.2015.1014349

Cited by 36 publications

(7 citation statements)

References 51 publications

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“…Experimental studies support the obtained ΔG bind trend in systems containing these ligands. 36,99,100 If a comparison is made in terms of ΔG bind values between the substituted (3 and 4) and the nonsubstituted (1) complexes in the regular systems, it is found that no substantial variations in their affinity against DNA are noted along the frames taken from MD simulations. This can be attributed to the fact that the CN − and NO 2 − substituent groups are located at the end of the dppz structure, toward the major groove.…”

Section: ■ Resultsmentioning

confidence: 99%

Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd^III Complexes with Regular and Mismatched DNA Sequences

et al. 2019

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The design of organometallic complexes used as selective intercalators to bind and react at DNA mismatch sites has concentrated efforts in the last few years. In this context, lanthanides have received attention to be employed as active optical centers due to their spectroscopic properties. Despite the fact that there are several experimental data about synthesis and DNA binding of these compounds, theoretical analyses describing their interaction with DNA are scarce. To understand the binding to regular and mismatched DNA sequences as well as to determine the effect of the intercalation on the spectroscopic properties of the complexes, a complete theoretical study going from classical to relativistic quantum mechanics calculations has been performed on some lanthanide complexes with phenanthroline derivatives synthesized and characterized herein, viz. [Nd(NO 3 ) 3 (H 2 O)-(dppz-R)] with R = H, NO 2 − , CN − and their [Nd(NO 3 ) 3 (H 2 O)(dpq)] analogue, which was computationally modeled. The results were in correct agreement with the available experimental data showing that dppz complexes have higher binding affinities to DNA than dpq one and supporting the idea that these complexes are not selective to mismatch sites in the sampled time scale. Finally, the spectroscopic analysis evidence an intercalative binding mode and made possible the elucidation of the emission mechanism of these systems. This approach is proposed as a benchmark study to extend this methodology on similar systems and constitutes the first theoretical insight in the interaction between DNA and lanthanide complexes.

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Section: ■ Resultsmentioning

confidence: 99%

Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd^III Complexes with Regular and Mismatched DNA Sequences

et al. 2019

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“…Quantum chemical parameters were determined for the investigated molecule, such as the highest occupied molecular orbital energy (E HOMO ), the lowest unoccupied molecular orbital energy (E LUMO ), and the HOMO-LUMO energy difference (ΔE). [28,31,32] 3 | RESULTS AND DISCUSSION…”

Section: Antimicrobial Activitymentioning

confidence: 99%

Synthesis, characterization, antimicrobial, and MOE evaluation of nano 1,2,4‐triazole‐based Schiff base ligand with some d‐block metal ions

Mahmoud

Abbas

Mohamed

2021

Applied Organom Chemis

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Three new metal complexes of 4-(benzylideneamino)-5-phenyl-4H-1,-2,4-triazole-3-thiol ligand (L) and three transition metal ions: Fe (III), Cu (II), and Zn (II) were synthesized and characterized. The ligand derived from 4-amino-5-phenyl-1,2,4-triazole-3-thiol and benzaldehyde was synthesized in a 1:1 molar ratio. All the chelates were characterized by elemental analysis, conductivity measurements, thermal analysis, FT-IR, and 1 H-NMR spectroscopy.The IR spectrum revealed that the Schiff base ligand coordinated in a neutral bidentate manner with the metal ions through the azomethine N and thiol S. The thiol group coordinated to the metal ions without proton displacement as confirmed from the 1 H NMR spectra. The conductivity data showed the electrolytic nature of the Fe (III) and Cu (II) complexes while the Zn (II) complex was nonelectrolyte. All metal complexes had octahedral structure as depicted by spectral and elemental analyses. The complexes start decomposition at 35 C, and they decomposed in four to five steps. The scanning electron microscope (SEM) analysis confirmed the presence of metal complexes in nanostructure. The 1,2,4-triazole Schiff base ligand (L) and its transition metal complexes have been screened for their antibacterial (Gram [+] bacteria): Bacillis subtilis and Staphylococcus aureus, (Gram [−] bacteria): Escherichia coli and Pseudomonas aeruginosa and two fungi: Candida albicans and Aspergillus flavus by agar diffusion method. The two metal complexes were subjected to molecular docking study against crystal structure of Aspergillus fumigatus (PDB ID: 6NE0) and crystal structure of Mycobacterium tuberculosis (PDB ID: 5UHF). The mode of binding between the A. fumigatus (PDB ID: 6NE0) and Mycobacterium tuberculosis strains and the complexes was discussed. K E Y W O R D S 1,2,4-triazole, Candida albicans, diffusion method, MOE, thermal analysis Three metal chelates of new Schiff base were prepared and characterized.

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“…The action of the drug needs a comprehensive understanding of compounds-protein interactions which has a great role in rational drug designing. [62][63][64][65] Molecular docking results revealed that the binding affinity of M3P into the binding pocket of BSA protein is −8.1 kcal/mol. The most favorable docking poses are given in Figure 7.…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Experimental and theoretical studies of 1,3,5‐tris (bromomethyl)‐2,4,6‐trimethylbenzene with 2‐pyridone

Asha

Rahini

Daisy

et al. 2021

J of Physical Organic Chem

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In this present work, a new compound 1- ({2,4,methyl]phenyl}methyl)-2H-pyridin-2-one hydrate (M3P) has been synthesized and characterized by IR, 1 H, and 13 C NMR and single-crystal X-ray diffraction analysis. The molecular geometry, frontier molecular orbital energies, and thermodynamic properties of the title molecule were explored using density functional theory (DFT) calculation via B3LYP method with 631 ++G (d,p) basis set. The compound (M3P) crystallizes in the space group of P-1 with unit cell parameter a = 9.8224(12) Å, b = 11.6383(14) Å, c = 11.8865 (14) Å, α = 64.6410(10) , β = 81.156(2) , γ = 69.5910(10) , V = 1150.8(2) Å3,and Z = 2. Furthermore, Hirshfeld surface analysis was performed to observe better intermolecular interactions in the crystal packing. The nature of the interaction of M3P with DNA and BSA protein was studied using molecular docking analysis. DNA binding studies were also done using UV spectrophotometric method. The compound moderately binds with CT-DNA which is comparable with the docking results. in vitro anti-microbial activities against some bacterial and fungal strains were investigated. M3P shows good response against bacteria Pseudomonas aeruginosa and Klebsiella pneumonia and fungi Candida albicans and Aspergillus niger.

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Synthesis, DNA binding and docking studies of copper(II) complexes containing modified phenanthroline ligands

Cited by 36 publications

References 51 publications

Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd^III Complexes with Regular and Mismatched DNA Sequences

Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd^III Complexes with Regular and Mismatched DNA Sequences

Synthesis, characterization, antimicrobial, and MOE evaluation of nano 1,2,4‐triazole‐based Schiff base ligand with some d‐block metal ions

Experimental and theoretical studies of 1,3,5‐tris (bromomethyl)‐2,4,6‐trimethylbenzene with 2‐pyridone

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Synthesis, DNA binding and docking studies of copper(II) complexes containing modified phenanthroline ligands

Cited by 36 publications

References 51 publications

Classical and Quantum Mechanical Calculations of the Stacking Interaction of NdIII Complexes with Regular and Mismatched DNA Sequences

Classical and Quantum Mechanical Calculations of the Stacking Interaction of NdIII Complexes with Regular and Mismatched DNA Sequences

Synthesis, characterization, antimicrobial, and MOE evaluation of nano 1,2,4‐triazole‐based Schiff base ligand with some d‐block metal ions

Experimental and theoretical studies of 1,3,5‐tris (bromomethyl)‐2,4,6‐trimethylbenzene with 2‐pyridone

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Product

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Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd^III Complexes with Regular and Mismatched DNA Sequences

Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd^III Complexes with Regular and Mismatched DNA Sequences