Design, structural inspection of new bis(1H-benzo[d]imidazol-2-yl)methanone complexes: Biomedical applications and theoretical implementations via DFT and docking approaches

Aljohani, Faizah S.; Omran, Omran A.; Ahmed, Eman A.; Al‐Farraj, Eida S.; Elkady, Elham F.; Alharbi, Arwa; El‐Metwaly, Nashwa M.; Barnawi, Ibrahim O.; Abu‐Dief, Ahmed M.

doi:10.1016/j.inoche.2022.110331

Cited by 49 publications

(24 citation statements)

References 65 publications

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“…IR bands were seen in the locations of 3269–3291 cm −1 for all the metal complexes resulting from hydrated water molecules. The band at 3248 and 1591 cm −1 in the FT‐IR spectrum of the BSI ligand relates to ν(NH) and ν(C=N) groups, respectively 25 . This band was shown to move to lower values in the FT‐IR spectra of the metal complexes, where v(NH) occurred at 3155, 3175, and 3198 cm −1 , and ν(C=N) shown at 1535, 1518, and 1558 cm −1 in Fe(III), Ni(II), and Pd(II) complexes, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The band at 3248 and 1591 cm À1 in the FT-IR spectrum of the BSI ligand relates to ν(NH) and ν(C=N) groups, respectively. 25 This band was shown to move to lower values in the FT-IR spectra of the metal complexes, where v(NH) occurred at 3155, 3175, and 3198 cm À1 , and ν(C=N) shown at 1535, 1518, and 1558 cm À1 in Fe(III), Ni(II), and Pd(II) complexes, respectively. This implies a decrease in the double-bond nature of the carbonnitrogen bond through the development of a link between the NH and C=N of the BSI ligand and the metal ions.…”

Section: Ir Spectrummentioning

confidence: 92%

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Innovation of Fe(III), Ni(II), and Pd(II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and pharmaceutical studies

Abu‐Dief,

Said,

Elhady

et al. 2023

Applied Organom Chemis

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The synthesis of a simple, highly tunable, and effective BSI ligand, 2‐(benzothiazol‐2‐ylimino)‐2,3‐dihydro‐1H‐imidazol‐4‐ol, was presented. Three new coordinating substances of BSI ligand were synthesized. Various spectroscopic and analytical methods, including 1H NMR and 13C NMR, infrared (IR), ultraviolet–visible (UV‐vis), thermal conduction, and measures of magnetism, were used to clarify the structures of these compounds. A further examination of the compounds revealed an octahedral‐coordinating environment surrounding the Fe3+ ion, ([Fe(BSI)2(NO3)2](NO3·0.5H2O)) and Ni2+, ([Ni(BSI)2(NO3)2](H2O)2) cations and distorted square planner surrounding Pd2+, ([Pd(BSI)(COOCH3)2]H2O) cation. The cations under investigation were linked to the BSI ligand through the nitrogen of the thiazole ring and NH of the imidazole ring. The formed BSI complexes' thermal deterioration behavior was investigated. Calculated kinetic data for the examined complexes' various phases of deterioration supported their endothermic character. Using the Gaussian 09 software at the B3LYP/LANL2DZ level, the equilibrium geometry of the ligands and their coordination complex has been studied by calculations using density functional theory (DFT). The suggested structures by DFT calculation are in good agreement with experimental data. The antibacterial effectiveness of the examined molecules against different types of bacteria and fungus reveals that the BSIPd complex (MIC = 2.25–4.75 μg/mL) has the greatest activity and is most comparable to the standard. The newly synthesized compounds were also tested against several cell lines using the MTT assay. The results are given as an IC50 value, where the Pd(II) complex values show the potential anticancer properties of the compound. Moreover, the inspected complexes showed significant cell growth inhibition activity (IC50 = 6.79–9.05 μg/mL), even higher than the standard anticancer drugs; cisplatin (IC50 = 18 μg/mL) versus breast carcinoma cells. This intriguing finding was verified by Swiss‐ADME and pharmacophore query calculations. In accordance with the actual findings, the in silico results showed that the free ligand's low activity increased when it complexed with the inspected metal ions.

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Section: Resultsmentioning

confidence: 99%

Section: Ir Spectrummentioning

confidence: 92%

Innovation of Fe(III), Ni(II), and Pd(II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and pharmaceutical studies

Abu‐Dief,

Said,

Elhady

et al. 2023

Applied Organom Chemis

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“…Chelate formation may be due to ICT and LMCT. [50][51][52][53] Moreover, the spectra shown in Fig. 9a exhibits poor or no binding interaction on the addition of Cr 3+ to sensor MJ 1 as there appears to be no band shift or the appearance of a new band.…”

Section: Materials Advances Papermentioning

confidence: 94%

Schiff bases as analytical tools: synthesis, chemo-sensor, and computational studies of 2-aminophenol Schiff bases

et al. 2023

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“…In this study, we used computational chemistry software (Gaussian 16) 35 with the DFT method at the B3LYP level. [36][37][38][39][40][41][42] The relativistic effects were modeled with the scalar relativistic effective core potential (RECP), which was used as the basis set for U and Th atoms with the "genecp" keyword. [43][44][45][46] The 6-311G* basis set was used for C, O, N, and H atoms.…”

Section: Methodsmentioning

confidence: 99%

Coordination binding of hydroxycalix[4]arene, hydroxycalix[5]arene, and hydroxycalix[6]arene to uranyl and thorium ions

Lan¹,

Wang²,

Liu³

et al. 2023

Applied Organom Chemis

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In this study, hydroxycalix[4]arene, hydroxycalix[5]arene, hydroxycalix[6]arene, and their complexes with uranyl and thorium ions were analyzed by density functional theory. The coordination ability of hydroxycalixarene ligands to uranyl and thorium ions could be analyzed by simulating the infrared and ultraviolet–visible spectra, the Wiberg bond energy levels, the energy gaps, and the binding energies. We found that various hydroxycalixarene complexes with uranyl or thorium ions had significant differences in their properties, as well as in their infrared vibrational and ultraviolet absorption spectra. More importantly, different hydroxycalixarenes can be selected based on the adsorption requirements in environments with coexisting uranium and thorium ions. For example, hydroxycalix[4]arene and hydroxycalix[5]arene had a significantly higher binding capacities for thorium than uranyl ions, while hydroxycalix[6]arene showed less of a difference for the two ions but had a good binding ability for both uranyl and thorium ions at the same time. Thus, the use of hydroxycalixarene can achieve the removal of both uranyl and thorium ions in the environment, and the use of specific hydroxycalixarenes may be able to achieve the separation of these ions. These results provide important guidance for the future research of hydroxycalixarene without requiring the synthesis of hydrophilic derivatives, and they may be directly applied to the field of heavy metals.

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Design, structural inspection of new bis(1H-benzo[d]imidazol-2-yl)methanone complexes: Biomedical applications and theoretical implementations via DFT and docking approaches

Cited by 49 publications

References 65 publications

Innovation of Fe(III), Ni(II), and Pd(II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and pharmaceutical studies

Innovation of Fe(III), Ni(II), and Pd(II) complexes derived from benzothiazole imidazolidin‐4‐ol ligand: Geometrical elucidation, theoretical calculation, and pharmaceutical studies

Schiff bases as analytical tools: synthesis, chemo-sensor, and computational studies of 2-aminophenol Schiff bases

Coordination binding of hydroxycalix[4]arene, hydroxycalix[5]arene, and hydroxycalix[6]arene to uranyl and thorium ions

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