Ni(II), Pd(II) and Pt(II) complexes with SNO-group thiosemicarbazone and DMSO: Synthesis, characterization, DFT, molecular docking and cytotoxicity

Arafath, Md. Azharul; Adam, Farook; Ahamed, Mohamed B. Khadeer; Karim, Mohammad Razaul; Uddin, Md. Nizam; Yamin, Bohari Mohd.; Abdou, Aly

doi:10.1016/j.molstruc.2022.134887

Cited by 41 publications

(29 citation statements)

References 45 publications

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“…The negative sign of the chemical potential for the examined complexes showed that the complexes were stable 82 . It is more probable for the substance to behave electrophilically because its electrophilicity index is high and its chemical potential value is low 83 …”

Section: Resultsmentioning

confidence: 94%

“…As a sign of this, the presence of softness encourages biological action, whereas the presence of hardness inhibits it. 81 As a result, the following ought to be the sequence in which reactions take place, in descending order from least numerous to most plentiful: CuTeQ is superior to NiTeQ, then CoLQ, as shown in Table 3.…”

Section: Deduction Of Complex Constructionmentioning

confidence: 99%

“…82 It is more probable for the substance to behave electrophilically because its electrophilicity index is high and its chemical potential value is low. 83 Both the protein and the substrate have limited charges, and these charges play a critical role in determining how successfully the substrate and protein will bind together. Through the usage of the molecular electrostatic potential (MEP) graph, one may get knowledge of the structural and topological characteristics of substrates that exist in three dimensions.…”

Section: Deduction Of Complex Constructionmentioning

confidence: 99%

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New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

El‐Lateef

Khalaf

Kandeel

et al. 2023

Applied Organom Chemis

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The main purpose of the current work is the design and synthesis of new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes derived from simple and easily synthesized azo‐ligand, [2‐(phenylthio)phenyl]diazenyl}‐2‐naphthol (HTe), with 8‐hydroxyquinoline (HQ) to improve and understanding their action as an antimicrobial candidate and their therapeutic efficiency with the aid of density functional theory (DFT) calculations and molecular docking studies, which considered a hot topic of research. To access this target, and to explore the effect of changing metal ion type, the new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes were firstly synthesized and characterized via elemental analysis, Fourier transform infrared (FT‐IR), mass spectrometry, ultraviolet–visible spectroscopy, magnetic susceptibility, thermogravimetric analysis (TGA), and stoichiometry analysis molar ratio method. Upon further inspection, the octahedral structures of the isolated metal complexes were found. The compounds' molecular structures were optimized using the DFT technique, and the quantum chemical parameters were evaluated. To determine whether or not these compounds are effective in preventing the spread of harmful bacteria and fungi, two of the most common environmental pollutants in the Arab world, a disc diffusion test was conducted. The prepared complexes were much more efficient against bacteria than the pristine ligands. Molecular docking experiments helped researchers learn which medicines inhibited the 1fj4 protein. All other tested compounds were found to have lower binding affinities than CuTeQ. This suggests that these compounds have the potential as starting points for the production of new classes of antibiotics. Finally, a correlation of the in vitro activity with the DFT and molecular docking data has been done and discussed.

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Section: Resultsmentioning

confidence: 94%

Section: Deduction Of Complex Constructionmentioning

confidence: 99%

Section: Deduction Of Complex Constructionmentioning

confidence: 99%

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New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

El‐Lateef

Khalaf

Kandeel

et al. 2023

Applied Organom Chemis

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“…To perform a comparative study of the relative stability of the studied complexes, the binding energy (BE) or the complexation energy of the studied complexes was calculated, Table S1, as follows: E binding 0.25em ( Cr false( III false) complex ) = E complex − ( E Metal cation + 2 E ligand + E Cl anion + E H 2 O ) E binding 0.25em ( Fe false( III false) complex ) = E complex − ( E Metal cation + 2 E ligand + E Cl anion + E H 2 O ) E binding 0.25em ( Mn false( II false) complex ) = E complex − ( E Metal cation + 2<...…”

Section: Resultsmentioning

confidence: 99%

“…According to observations of perturbation energy E (2) for various transitions between these donors and acceptors, the Supporting Information file, the following transitions for free ligands are extremely likely to occur; for free ligands; C1−C3 → C2−C4 (132. 62 Using NBO calculations, significant knowledge on the structures and characteristics of the Cr(III), Mn(II), and Fe(III) complexes was collected. The NBO analysis of the compounds indicated substantial inter-and intramolecular interactions between the acceptor NBOs and the donor NBOs.…”

Section: Natural Charge Analysismentioning

confidence: 99%

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

et al. 2023

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This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests, and thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in −NN– bonds) and oxygen (in hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), the number and location of water in the complexes were also determined. Density functional theory (DFT) theory is applied to ameliorate the structures of the ligand (Az) and metal complexes and analyze the quantum chemical characteristics of these complexes. The antifungal and antibacterial activity of the ligand and its complexes opposed to several hazardous bacteria and fungi was investigated in vitro. Metal complexes were discovered to have a higher inhibitory impact on some organisms than the free ligand. The MnAz2 complex exhibited the best activity among the studied materials, whereas the CrAz2 complex had the lowest. The compounds’ binding affinity to the E. coli (PDB ID: 1hnj) structure was predicted using molecular docking. Binding energies were calculated by analyzing protein-substrate interactions. These encouraging findings imply that these chemicals may have physiological effects and may be valuable for a variety of medical uses in the future.

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Copper (II) complexes of a hydrazone ligand bearing quinoline moiety: Preparation, spectral, antitumor, and molecular docking studies

El‐Inany,

Seleem,

El‐Shetary

et al. 2023

Applied Organom Chemis

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Reaction of 1‐(4‐methylquinoline‐2‐yl)hydrazine with Alloxan yielded a new hydrazone ligand (AlloxHQ). Binary copper (II) AlloxHQ complexes have been successfully prepared utilizing different copper (II) salts (chloride, bromide, sulfate, and acetate). Moreover, ternary complexes have been prepared by using secondary ligands; 1,10‐phenanthroline and oxine. The structures of AlloxHQ and Cu (II)‐AlloxHQ complexes have been investigated with the aid of elemental analysis, nuclear magnetic resonance, infrared, electronic, mass, and electron spin resonance spectra, thermal analysis in addition to measurements of molar conductivity and magnetic susceptibility. Mono‐, bi‐, and tri‐nuclear complexes were obtained, reflecting that the coordinating manner of AlloxHQ is extremely influenced by both the nature of the counter anion and the pH of the medium. AlloxHQ acts as a tri‐, bi‐, or penta‐dentate ligand with different modes of bonding. AlloxHQ and its copper (II) complexes exhibited antitumor activity towards Ehrlich Ascites Carcinoma and coordination with copper improved the antitumor activity. The biological activity was confirmed by molecular docking study to investigate how the title compounds bind to the CDK‐5 inhibitor‐crystal structure of inhibitor EFP with CDK‐2 (PDB ID: 3IG7).

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Ni(II), Pd(II) and Pt(II) complexes with SNO-group thiosemicarbazone and DMSO: Synthesis, characterization, DFT, molecular docking and cytotoxicity

Cited by 41 publications

References 45 publications

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

Copper (II) complexes of a hydrazone ligand bearing quinoline moiety: Preparation, spectral, antitumor, and molecular docking studies

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