Synthesis, Structural, Spectroscopic, Hirshfeld Surface Analysis and Computational Study of Copper Complex Containing Salicylaldimine Ligands

Alaman, E.; Ağar, A. A.; Tahir, M. N.; Ashfaq, M.; Poyraz, E. B.; Dege, N.

doi:10.1134/s0022476623070156

Cited by 26 publications

(2 citation statements)

References 59 publications

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“…The conventional way of exploring supramolecular assembly can be renewed by 2D plots as the fragmentation of the crystal packing interactions through these plots. 30–32 Imperative 2D plots alongside their contribution in the supramolecular assembly of compounds 5–8 are shown in Fig. 3.…”

Section: Resultsmentioning

confidence: 99%

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Fatima,

Siddiqui,

Choudhary

et al. 2024

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Fatima,

Siddiqui,

Choudhary

et al. 2024

RSC Adv.

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“…The Crystal Explorer 21.5 program was used to create the Hirshfeld surface analyses (HSA) and fingerprints of the Cu(I) complex. 46 The complex's fingerprint plots are shown in Figure 3. In a similar manner, Figure 4…”

Section: Hirshfeld Surfaces Analysis (Has)mentioning

confidence: 99%

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of the New Binuclear Copper(I) Complex Containing 2-Benzimidazolethiole and Triphenylphosphine Ligands

Ali

2023

ACSi

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The reaction of 2-benzimidazolethiole (L) with copper dichloride in the presence of two equivalents of triphenylphosphine led to a binuclear complex of the type [Cu(L)2(Ph3P)2Cl2]: dichloridobis(μ-1,3-dihydro-2H-benzimidazole-2-thione)bis(triphenylphosphine)-di-copper. The Cu(I) compound has been fully identified by elemental analysis, molar conductivity, FT-IR, UV/Vis, and single-crystal X-ray diffraction (XRD). The XRD study reveals that the complex has distorted tetrahedral geometry around the Cu(I) center, which contains two bridge sulfur atoms. The Hirshfeld surface mapped over dnorm, shape index, and curvature revealed important H…H, H…C/C…H, and H…Cl/Cl…H intermolecular interactions as the main contributors to crystal packing. The natural bond orbital (NBO) was applied to understand the strength of nucleophilic and electrophilic attack between ligands and Cu(I) ions. Furthermore, density functional theory (DFT) was employed to demonstrate the molecular reactivity and stability of the ligands and copper complex.

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Synthesis, Structural, DFT, In Vitro Biological Exploration, and DNA Interaction of New Ni(II) and Cu(II) Mixed‐Ligand Complexes Featuring 2,2′‐Pyridine‐2,6‐diylbis(1H‐benzimidazole) and 2‐Hydroxy‐naphthaldehyde‐Based Schiff‐Base

Abdou

2024

Applied Organom Chemis

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This research article provides a comprehensive analysis of the preparation, structural characterization, 3D modeling, and biological screening of two novel formulated metal complexes, NiPDBZNPH and CuPDBZNPH. These complexes were obtained by combining 2,2′‐pyridine‐2,6‐diylbis(1H‐benzimidazole) (PDBZ) and 2‐hydroxy‐naphthaldehyde Schiff‐base (NPH) ligands with Ni(II) and Cu(II) ions, resulting in the compounds [Ni (NPH)(PDBZ)(Cl)] and [Cu (NPH)(PDBZ)(Cl)], respectively. Spectroscopic and analytical techniques confirmed that both complexes exhibit octahedral geometry around the central metal ion. Computational studies using density functional theory (DFT) corroborated the molecular structures and investigated the quantum chemical properties of the ligands and complexes. A series of in vitro assays were conducted to assess their anti‐inflammatory, antifungal, antibacterial, and antioxidant properties, revealing enhanced bioactivity compared to the uncoordinated ligands. The potential of NiPDBZNPH and CuPDBZNPH as therapeutic candidates was also explored through interactions with calf thymus DNA (CT‐DNA). Molecular docking simulations targeting specific protein receptors were performed to evaluate binding affinities and ligand–protein interactions, with results highlighting significant interactions within enzyme active sites. These findings emphasize the pivotal role of metal–ligand coordination in enhancing pharmacological properties and contribute valuable insights toward the design of novel therapeutic compounds for use in medicinal chemistry and pharmaceutical research.

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Synthesis, Structural, Spectroscopic, Hirshfeld Surface Analysis and Computational Study of Copper Complex Containing Salicylaldimine Ligands

Cited by 26 publications

References 59 publications

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Synthesis of dimeric 1,2-benzothiazine 1,1-dioxide scaffolds: molecular structures, Hirshfeld surface analysis, DFT and enzyme inhibition studies

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and DFT Calculations of the New Binuclear Copper(I) Complex Containing 2-Benzimidazolethiole and Triphenylphosphine Ligands

Synthesis, Structural, DFT, In Vitro Biological Exploration, and DNA Interaction of New Ni(II) and Cu(II) Mixed‐Ligand Complexes Featuring 2,2′‐Pyridine‐2,6‐diylbis(1H‐benzimidazole) and 2‐Hydroxy‐naphthaldehyde‐Based Schiff‐Base

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