Spectroscopic, crystal structure and DFT-assisted studies of some nickel(II) chelates of a heterocyclic-based NNO donor aroylhydrazone: in vitro DNA binding and docking studies

Nair, Yamuna; Joy, Francis; Vineetha, M C; Kurup, M.R. Prathapachandra; Serdaroğlu, Goncagül; Erkan, Sultan

doi:10.1007/s11030-023-10599-6

Cited by 3 publications

(12 citation statements)

References 49 publications

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“…In complex 2 , similar to complex 1 , the Ni(II) ion is placed in a distorted octahedral environment. All angles formed at the Ni(II) center by donor atoms deviate significantly from the values expected for an ideal octahedral geometry 15,22–24,71 . These deviations are the primary contributors to the distortion from a regular octahedral structure.…”

Section: Resultsmentioning

confidence: 86%

“…When the bond angles of complex 1 are compared with those of similar ligands in related six-coordinate complexes, they show a significant similarity. 15,[22][23][24]71 However, these angles significantly deviate from the anticipated angles for an ideal octahedral geometry. The observed trans angle N7-Ni1-N3 (175.41 (11) ) provides clear evidence of the deviation from a perfect octahedron.…”

Section: Crystal Structure Description Of Nickel(ii) Complexesmentioning

confidence: 76%

“…The Ni–O bond distances (2.070(2) and 2.077(2) Å) and Ni–N (ranging from 1.990(3) to 2.090(3) Å) fall within the anticipated range for the Ni(II) ion placed in an octahedral enviroment. The angles formed by donor atoms around the Ni(II) ion deviate significantly from those expected for an ideal octahedral geometry and are the primary cause of distortion from a regular octahedral structure 15,22,71 . Notably, the complex exhibits two cis O–Ni–N bond angles (155.23(10)° and 155.01(10)°), involving donor atoms from the same ligand, as well as a trans N–Ni–N bond angle (175.41(11)°) with donor atoms from two different ligands.…”

Section: Resultsmentioning

confidence: 92%

“…These non-covalent interactions have been reported in the literature. 28,54,71 Notably, the complex contains 14 significant hydrogen bonding interactions, all of which are non-classical. Four of these interactions are contributed by a disordered solvent molecule, which is excluded for clarity.…”

Section: Crystal Structure Description Of Nickel(ii) Complexesmentioning

confidence: 99%

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Aroylhydrazone‐based nickel(II) complexes: Synthesis and their structural, density functional theory (DFT), biological and catalytic studies

Nishana,

Sakthivel,

Prathapachandra Kurup

et al. 2024

Applied Organom Chemis

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Nickel(II) complexes of tridentate NNO donor aroylhydrazones, viz., di‐2‐pyridyl ketone‐4‐methoxybenzhydrazone monohydrate (DKMBH·H2O) and 2‐acetylpyrazine‐4‐methoxybenzhydrazone monohydrate (APMBH·H2O), were synthesized and characterized using various methods, including spectral techniques (Fourier transform infrared [FT‐IR], UV–vis) and analytical methods (elemental and X‐ray diffraction [XRD] analysis). Single‐crystal XRD was used to elucidate the crystal structures of nickel(II) complexes 1 and 2. The XRD analysis revealed that the respective ligands coordinated to the Ni(II) center through the deprotonated iminolate form in complex 1 and the neutral amido form in complex 2, resulting in distorted octahedral geometries. The ground state electronic configurations of the complexes were studied using the B3LYP/UB3LYP levels of DFT. Using absorption spectral titration methods, the interactions of complexes with CT‐DNA and bovine serum albumin (BSA) protein were examined. The observed data demonstrate that the complexes adopt an intercalative binding mode to bind to CT‐DNA and BSA protein. Additionally, the antioxidant activity of the nickel(II) complexes and their ligands was determined using 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH). Complex 2 demonstrated the highest radical scavenging activity of the compounds studied (IC50 = 3.81 mM). Furthermore, molecular docking studies were performed to understand how the complexes can interact with the SARS‐CoV‐2 main protease. The results revealed that complex 2 had the highest docking score (−8.18 kcal/mol) when compared with the other complexes under study. Aside from their biological properties, the nickel complexes heterogenized on functionalized SBA‐15 showed promising catalytic activity, achieving 98% yield in the reduction of nitrobenzene, forming exclusively aniline as the end product.

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Section: Resultsmentioning

confidence: 86%

Section: Crystal Structure Description Of Nickel(ii) Complexesmentioning

confidence: 76%

Section: Resultsmentioning

confidence: 92%

Section: Crystal Structure Description Of Nickel(ii) Complexesmentioning

confidence: 99%

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Aroylhydrazone‐based nickel(II) complexes: Synthesis and their structural, density functional theory (DFT), biological and catalytic studies

Nishana,

Sakthivel,

Prathapachandra Kurup

et al. 2024

Applied Organom Chemis

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“…At the time of insertion, the population size was set to 150. A translation step of 0.2 Å and 5 Å quaternion and torsion steps were done while searching for the appropriate region of the target protein of the molecules investigated (Nair et al 2023).…”

Section: Methodsmentioning

confidence: 99%

Chemical composition, antimicrobial activities, and molecular docking studies of Turkish propolis ethanol extract

Ozbey¹,

Muz²,

Tanrıverdi³

et al. 2023

Czech J. Food Sci.

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The purpose of the present study was to investigate the antimicrobial effect of propolis ethanol extract collected from the Tarsus district of Mersin province, Kilis province, Yayladagi district of Hatay province in southern Türkiye and Sarkoy district of Tekirdag province of northwestern Türkiye against Escherichia coli (ATCC 25922), Helicobacter pylori (ATCC 43504), Pseudomonas aeruginosa (ATCC 27853), and Staphylococcus aureus (ATCC 29213). Their chemical constituents were detected via liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS). They were used in a molecular docking approach to search the interactions between the propolis compounds. A total of 24 phenolic compounds were detected in all samples. 3-4 dimethoxycinnamic acid, caffeic acid and genistein were indicated to be the predominant phenolic compounds in propolis extracts by LC-MS/MS, while rutin was found in the lowest concentration. Phenolic compounds were detected in a high concentration of the propolis samples collected from the Tarsus district of Mersin province. The broth microdilution method determined minimum inhibition concentration (MIC) values. MIC values ranged from 0.02 to 14 mg•mL -1 . E. coli and S. aureus examined were as susceptible to the propolis extracts except for Mersin and Tekirdag propolis samples. The propolis sample collected from the Tarsus district of Mersin province presented the highest antibacterial activity on P. aeruginosa with MIC values of 1 mg•mL -1 . Active substances in propolis were docked to the relevant target proteins (5LMM, 4NX9, 5YHG, and 5FXT) representing E. coli (ATCC 25922), H. pylori (ATCC 43504), P. aeruginosa (ATCC 27853), and S. aureus (ATCC 29213), and with the help of molecular simulation. With this study, we indicated that the ethanol extract of propolis had a stronger antibacterial activity on S. aureus isolates than that of E. coli, H. pylori, and P. aeruginosa. Although each component of propolis contributed to the antibacterial activity, the contribution of the vitexin component to the antibacterial activity was found to be quite significant.

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Metal Complexes of a Thiosemicarbazone with Heterocyclic Bases as Coligands: Spectral Characterization, Crystal Structures, DFT and In silico Docking Studies

Mathews,

Sithambaresan,

Kaya

et al. 2023

J Chem Crystallogr

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Spectroscopic, crystal structure and DFT-assisted studies of some nickel(II) chelates of a heterocyclic-based NNO donor aroylhydrazone: in vitro DNA binding and docking studies

Cited by 3 publications

References 49 publications

Aroylhydrazone‐based nickel(II) complexes: Synthesis and their structural, density functional theory (DFT), biological and catalytic studies

Aroylhydrazone‐based nickel(II) complexes: Synthesis and their structural, density functional theory (DFT), biological and catalytic studies

Chemical composition, antimicrobial activities, and molecular docking studies of Turkish propolis ethanol extract

Metal Complexes of a Thiosemicarbazone with Heterocyclic Bases as Coligands: Spectral Characterization, Crystal Structures, DFT and In silico Docking Studies

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