Theoretical Studies on DNA-Cleavage Mechanism of Copper(II) Complexes: Probing Generation of Reactive Oxygen Species

Miao, Ti-Fang; Deng, Qinghua; Gao, Hui; Fu, Xianliang; Li, Shuang

doi:10.1021/acs.jcim.8b00055

Cited by 15 publications

(15 citation statements)

References 53 publications

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“…Due to the plane aromatic rings in its structure, the sulfonamide allows the complex molecule to be intercalated between base pairs in the DNA chains. This phenomenon is followed by the destruction of the nucleic acid, caused by the production of reactive species of oxygen in its close vicinity [ 38 , 39 ].…”

Section: Resultsmentioning

confidence: 99%

New Cu+2 Complexes with N-Sulfonamide Ligands: Potential Antitumor, Antibacterial, and Antioxidant Agents

et al. 2022

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Nowadays, the discovery of a new non-toxic metal complex with biological activity represents a very active area of research. Two Cu+2 complexes, [Cu(L1)2(H2O)3] (C1) (HL1= N-(5-(4-methylphenyl)-[1,3,4]–thiadiazole–2-yl)-naphtalenesulfonamide) and [Cu(L2)2(py)2(H2O)] (C2) (HL2= N-(5-ethyl-[1,3,4]–thiadiazole–2-yl)-naphtalenesulfonamide), with two new ligands were synthesized. The X-ray crystal structures of the complexes were determined. In both complexes, Cu+2 is five-coordinated, forming a CuN2O3 and CuN4O chromophore, respectively. The ligands act as monodentate, coordinating the metal ion through a single Nthiadiazole atom; for the C2 complex, the molecules from the reaction medium (pyridine and water) are also involved in the coordination of Cu+2. The complexes have a distorted square pyramidal square-planar geometry. The compounds were characterized by FT-IR, electronic EPR spectroscopy, and magnetic methods. The nuclease activity studies confirm the complexes’ capacity to cleave the DNA molecule. Using a xanthine-xanthine oxydase system, the SOD mimetic activity of the complexes was demonstrated. Cytotoxicity studies were carried out on two tumor cell lines (HeLa, WM35) and on a normal cell line (HFL1) using the MTT method, with cisplatin used as a positive control. The antibacterial activity of the complexes was investigated against two Gram-positive and two Gram-negative bacteria, and compared with Amoxicillin and Norfloxacin using the disk diffusion method. Both complexes showed in vitro biological activity but the C2 complex was more active. A lack of in vivo toxicity was demonstrated for the C2 complex by performing hepatic, renal, and hematological studies on Swiss mice.

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Section: Resultsmentioning

confidence: 99%

New Cu+2 Complexes with N-Sulfonamide Ligands: Potential Antitumor, Antibacterial, and Antioxidant Agents

et al. 2022

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“…Our previous work 20 shows that the basis set 6-31G( d ) is suitable for the calculation of the copper atom, so complexes 1–3 , GSH, and VC in the ground state were optimized at the B3LYP/6-31G( d ) level in aqueous solution using the conductor-like polarizable calculation model (CPCM). 21 The minimum energy states were confirmed by frequency computations.…”

Section: Theory and Computational Methodsmentioning

confidence: 99%

Probing DNA-Cleavage Efficiencies of Copper(II) Complexes: A Computational Perspective

Miao

2020

ACS Omega

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Theoretical studies on DNA-cleavage efficiencies of Cu(II) complexes 1–3 were carried out using density functional theory (DFT). The optimized Cu(II) complexes were allowed to bind to glutathiones (GSH) and ascorbic acids (VC) by the docking program so that corresponding docking structures can be obtained. To predict DNA-cleavage efficiencies, the docking structures of Cu(II) complexes with GSH and VC were further optimized by DFT. The activation energies of electrons from GSH to complexes, the redox potentials of these complexes, and binding energies of these complexes with GSH and VC were calculated. The efficiencies of complexes cleaving DNA were predicted and found to be in agreement with the experimental results. Finally, three occupied molecular orbitals of docking structures (GSH–complexes) were analyzed, and the DNA-cleavage abilities of complexes were also explained by the electron distribution on the three occupied orbitals. This work has important implications understanding the DNA-cleavage mechanism of Cu(II) complexes, which might be helpful for designing novel anticancer Cu(II) complexes for the future.

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“…These methodologies are able to probe the mechanism of cleavage reaction through analysis of all the involved intermediates and transition states throughout the catalytic process. These methods are able to predict the effective factors on the nuclease activity of AMSs [164] , [165] , [166] , [167] , [168] , [169] , [170] , [171] , [172] , [173] , [174] . Moreover, the photophysical properties of metal complexes suitable for the use in PDT have been investigated by DFT and time-dependent DFT (TD-DFT) approaches [175] .…”

Section: Models Substrates and Instrumentations Employedmentioning

confidence: 99%

Nuclease-like metalloscissors: Biomimetic candidates for cancer and bacterial and viral infections therapy

Anjomshoa

Amirheidari

2022

Coordination Chemistry Reviews

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Despite the extensive and rapid discovery of modern drugs for treatment of cancer, microbial infections, and viral illnesses; these diseases are still among major global health concerns. To take inspiration from natural nucleases and also the therapeutic potential of metallopeptide antibiotics such as the bleomycin family, artificial metallonucleases with the ability of promoting DNA/RNA cleavage and eventually affecting cellular biological processes can be introduced as a new class of therapeutic candidates. Metal complexes can be considered as one of the main categories of artificial metalloscissors, which can prompt nucleic acid strand scission. Accordingly, biologists, inorganic chemists, and medicinal inorganic chemists worldwide have been designing, synthesizing and evaluating the biological properties of metal complexes as artificial metalloscissors. In this review, we try to highlight the recent studies conducted on the nuclease-like metalloscissors and their potential therapeutic applications. Under the light of the concurrent Covid-19 pandemic, the human need for new therapeutics was highlighted much more than ever before. The nuclease-like metalloscissors with the potential of RNA cleavage of invading viral pathogens hence deserve prime attention.

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Theoretical Studies on DNA-Cleavage Mechanism of Copper(II) Complexes: Probing Generation of Reactive Oxygen Species

Cited by 15 publications

References 53 publications

New Cu+2 Complexes with N-Sulfonamide Ligands: Potential Antitumor, Antibacterial, and Antioxidant Agents

New Cu+2 Complexes with N-Sulfonamide Ligands: Potential Antitumor, Antibacterial, and Antioxidant Agents

Probing DNA-Cleavage Efficiencies of Copper(II) Complexes: A Computational Perspective

Nuclease-like metalloscissors: Biomimetic candidates for cancer and bacterial and viral infections therapy

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