Non-covalent binding of phenolic compounds from leaves of Campomanesia xanthocarpa (Mart.) O. Berg with ovalbumin: Effect on protein structure, amino acids involved in the complexation and antioxidant activity

CASTANHA, Eliézer; KAVALEK, Renata Lariz; Hoff, Rodrigo Barcellos; Dacoreggio, Marina Volpato; JESUS, Bruna Andersen Pereira de; Magalhães, Maria de Lourdes Borba; SILVA, Gustavo Felippe da; SILVA, Aleksandro Schafer da; Kempka, Aniela Pinto

doi:10.1016/j.focha.2023.100303

Cited by 11 publications

(1 citation statement)

References 40 publications

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“…The band peaks were different from the five obvious bands of collagen ( Bi et al, 2019 ). These five band peaks were almost similar to those of the previously reported OA except that no shoulder peak was present in the amide I band ( Castanha et al, 2023 ). Polysaccharides showed different spectra bands to the OA (e.g., no shoulder peaks at the corresponding wavenumber of the polysaccharide band peaks).…”

Section: Resultssupporting

confidence: 86%

Effect of glycation with three polysaccharides on the structural and emulsifying properties of ovalbumin

Hu,

Bian,

Chen

et al. 2024

Food Chemistry: X

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Section: Resultssupporting

confidence: 86%

Effect of glycation with three polysaccharides on the structural and emulsifying properties of ovalbumin

Hu,

Bian,

Chen

et al. 2024

Food Chemistry: X

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Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

Khalaf,

Abd El‐Lateef,

Abdou

2024

Applied Organom Chemis

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This study provides a detailed investigation into the synthesis, characterization, and biological activities of the coordination compounds FePPHBZC, CoPPHBZC, and NiPPHBZC. These compounds were synthesized with high yields by reacting chloride salts of Iron, Cobalt, or Nickel with 2‐(pyridin‐2‐yl)phenol (PPH) and 1H‐benzimidazole‐2‐carboxylic acid (BZC) in a 1:1:1 ratio. Various techniques including spectroscopic (IR, UV–vis, mass spectra), elemental analysis, conductivity, magnetic, and thermal analyses confirmed the formation and structure of these coordination compounds. Density functional theory (DFT) calculations were used to study their electronic structure, stability, and reactivity. 3D modeling revealed hexacoordinated geometries for Fe and Co complexes and a tetrahedral coordination for the Ni complex. Analysis of the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and other reactivity parameters indicated changes in reactivity upon metal coordination. Molecular Electrostatic Potential (MEP) diagrams identified electron‐rich areas prone to nucleophilic attack, important for protein interactions during docking studies. Biological evaluations demonstrated that metal–ligand complexes exhibit enhanced antimicrobial, antioxidant, and anti‐inflammatory activities compared to individual ligands, with larger inhibition zones and higher inhibitory activity. Molecular docking studies showed strong interactions between metal–ligand complexes and target proteins, suggesting potential therapeutic applications. Among them, FePPHBZC exhibited the strongest interactions, followed by CoPPHBZC and NiPPHBZC, characterized by hydrogen bonding, ionic interactions, and other non‐covalent interactions, contributing to their enhanced stability and binding affinity.

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Synthesis, Characterization, and Therapeutic Potential of Novel Schiff Base Metal Complexes: Nickel(II) and Copper(II) Complexes Based 2‐[(2‐Chloroquinolin‐3‐yl)methylidene]aminobenzenethiol (CQAT)

Abd El‐Lateef,

Khalaf,

Gouda

et al. 2024

Applied Organom Chemis

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This research focused on the design and comprehensive characterization of two novel transition metal complexes derived from the symmetrical Schiff base 2‐[(2‐chloroquinolin‐3‐yl)methylidene]aminobenzenethiol (CQAT), coordinated with nickel(II) (NiCQAT) and copper(II) (CuCQAT) ions. The structural elucidation of these complexes was achieved through a range of advanced analytical techniques. Thermal analysis revealed the stability and decomposition patterns of the complexes, supporting the identification of their coordination geometries. The collective data indicated that both NiCQAT and CuCQAT complexes adopt octahedral coordination, with the specific formulas [Ni(CQAT)2(H2O)2] and [Cu(CQAT)2(H2O)2], respectively. To complement the experimental findings, density functional theory (DFT) calculations were employed. These theoretical calculations confirmed the proposed molecular structures and provided detailed insights into key quantum chemical parameters, such as HOMO–LUMO energies, molecular orbitals, and electronic distributions, which are crucial for understanding the complexes' reactivity and stability. Furthermore, extensive in vitro biological evaluations were conducted to assess the anti‐inflammatory and antioxidant properties of the synthesized complexes. These assays demonstrated that both NiCQAT and CuCQAT exhibited significantly enhanced bioactivity compared to the free CQAT ligand, suggesting a synergistic effect of metal coordination on the ligand's biological efficacy. To further explore the mode of action, molecular docking studies were performed targeting two key proteins—human cyclooxygenase‐2 (PDB ID: 5IKT) and human peroxiredoxin 2 (PDB ID: 5IJT). The docking simulations provided valuable insights into the binding affinities, interaction energies, and key amino acid residues involved in the binding process, offering a molecular‐level understanding of their potential biological mechanisms. The findings from these multidisciplinary studies highlight the therapeutic potential of CQAT and its nickel and copper complexes, positioning them as promising candidates for further development in the field of medicinal chemistry.

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Non-covalent binding of phenolic compounds from leaves of Campomanesia xanthocarpa (Mart.) O. Berg with ovalbumin: Effect on protein structure, amino acids involved in the complexation and antioxidant activity

Cited by 11 publications

References 40 publications

Effect of glycation with three polysaccharides on the structural and emulsifying properties of ovalbumin

Effect of glycation with three polysaccharides on the structural and emulsifying properties of ovalbumin

Synthesis, structural, biological applications, DFT, molecular docking studies on Fe(III), Co(II), and Ni(II) complexes incorporating 2‐(pyridin‐2‐yl)phenol and 1H‐benzimidazole‐2‐carboxylic acid

Synthesis, Characterization, and Therapeutic Potential of Novel Schiff Base Metal Complexes: Nickel(II) and Copper(II) Complexes Based 2‐[(2‐Chloroquinolin‐3‐yl)methylidene]aminobenzenethiol (CQAT)

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