Spectral, modeling and biological studies on a novel (E)-3-(3‑bromo-4-methoxyphenyl)-1-(thiazol-2-yl)prop‑2-en-1-one and some bivalent metal(II) complexes

Johnson, J.R.T; Yardily, A.

doi:10.1016/j.molstruc.2021.130991

Cited by 4 publications

(8 citation statements)

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“…The structural–activity relationship (SAR) revealed that the heterocyclic ring and keto group in conjugation on chalcones play a crucial role in enhancing antimicrobial activity. [ 46 ] In comparison with previously reported thiazole‐chalcone, [ 25 ] it is exposed that the electron‐withdrawing substitution (‐Br) was increased the antimicrobial activity than the electron‐donating (‐OMe) substituted chalcone. In this, DMTP is more active against P .…”

Section: Resultsmentioning

confidence: 99%

“…In continuation to our previous research, [24,25] herein, Co(II), Ni(II), Cu(II), and Zn(II) complexes of (E)-3-(3,-4-dimethoxyphenyl)-1-(thiazol-2-yl)prop-2-en-1-one (DMTP) had been prepared. The synthesized chalcone and its metal complexes had been characterized by different techniques like elemental analyses, molar conductance, magnetic, spectral, and thermal studies.…”

Section: Introductionmentioning

confidence: 89%

“…The resulting mixture was stirred under reflux for 6 h. The solid complex was collected by filtration and washed sequentially with deionized water and ice‐cold EtOH. [ 25 ]…”

Section: Methodsmentioning

confidence: 99%

“…[ 33 ] The HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) were visualized. [ 25 ] Fukui indices for DMTP ligand were analyzed using UCA‐FUKUI software. [ 34 ]…”

Section: Methodsmentioning

confidence: 99%

“…The resulting mixture was stirred under reflux for 6 h. The solid complex was collected by filtration and washed sequentially with deionized water and ice-cold EtOH. [25] Metal(II) complexes of DMTP were obtained by taking advantage of the mole ratio plot, in which the metal ion concentration was kept constant. [26] The absorbances of complexes measured at the optimal concentrations (3 Â 10 À3 M solution) toward each metal ion and the M:…”

Section: Preparation Of Metal (Ii) Complexes Of Dmtpmentioning

confidence: 99%

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Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

Johnson

Yardily

2021

Applied Organom Chemis

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A thiazole-based chalcone ligand and its bidentate Co(II), Ni(II), Cu(II), and Zn(II) complexes of general formula [M (DMTP) 2 ], (DMTP = (E)-3-(3,-4-dimethoxyphenyl)-1-(thiazol-2-yl)prop-2-en-1-one) have been synthesized.The compounds were characterized by elemental analyses, molar conductance, fourier-transform infrared (FTIR) spectra, 1 H NMR, 13 C NMR, mass, UV-Vis., magnetic susceptibility, and thermal and powder X-ray diffraction (XRD) techniques. Based on spectral data, tetrahedral geometry is assigned for Co(II), Ni(II), and Zn(II) complexes. Square planar geometry was observed for Cu(II) complex. Molecular geometries of the compounds were fully optimized with density functional theory (DFT) computations. Additionally, the Lewis base character of DMTP, flexibility toward metal ions, structural stabilization on coordination, frontier molecular orbitals (FMO), quantum chemical parameters, and theoretical vibrational frequencies were evaluated. The antibacterial and antifungal (in vitro and in silico) activities of the complexes were studied and compared with those of DMTP. Finally, the metal(II) complexes of DMTP were successfully used to enhance the removal of methylene blue (MB) dye from an aqueous solution.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 89%

“…The resulting mixture was stirred under reflux for 6 h. The solid complex was collected by filtration and washed sequentially with deionized water and ice‐cold EtOH. [ 25 ]…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Preparation Of Metal (Ii) Complexes Of Dmtpmentioning

confidence: 99%

See 3 more Smart Citations

Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

Johnson

Yardily

2021

Applied Organom Chemis

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Antibacterial potential of chalcones and its derivatives against Staphylococcus aureus

Silva¹,

Donato²,

Gonçalves³

et al. 2022

3 Biotech

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Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

Hussein¹,

El-Khayatt²,

Duaij³

et al. 2023

Front. Biosci. (Landmark Ed)

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Background:Trans-[Cu (quin)2(EtOH)2], a new copper (II) complex, was characterized using a variety of computational techniques to explore its biological role in pharmacological applications. Methods: The computational methods included density functional theory (DFT), ADMET and molecular docking. Results: The optimized geometrical parameters revealed that the plane containing the Cu ion and the Quinaldinate ligands was confirmed to be nearly planar. DFT findings suggest that the complex has a stable structure with a moderate band gap of 3.88 eV. Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) analysis revealed a planar surface intramolecular charge transfer from its donor sites, in the center, to its ends instead of the vertical plane. Two electron-rich regions were observed around the oxygen ions in the molecular electrostatic potential (MEP) map, which were expected to be the sites of molecular bonding and interactions with target proteins. Drug-likeness and pharmacokinetics parameters were determined to provide insight into the safety level of the studied compound. The ADMET (absorption, distribution, metabolism, excretion, and toxicity) results showed favorable pharmacological features, as evidenced by a high oral bioavailability and a low risk of toxicity. A molecular docking study was performed by fitting the copper complex into the active sites of target proteins for Bacillus cereus, Staphylococcus aureus, and Escherichia coli bacteria. The title complex had the strongest antifungal effect within the inhibitory zone of B. cereus with a strong binding affinity of -9.83 kcal/mol. Also, maximum activity was exhibited against S.aureus (-6.65 kcal/mol) compared to the other recently reported Cu complexes within the limits of the screened references. Docking studies implicated modest inhibitory activity against E. coli bacteria. Conclusions: The findings highlighted the compound's biological activities and identified it as a possible treatment drug for the bacteria B. cereus and S. aureus.

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Spectral, modeling and biological studies on a novel (E)-3-(3‑bromo-4-methoxyphenyl)-1-(thiazol-2-yl)prop‑2-en-1-one and some bivalent metal(II) complexes

Cited by 4 publications

References 40 publications

Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

Antibacterial potential of chalcones and its derivatives against Staphylococcus aureus

Studying the Biological Activity of Trans-[Cu (quin)2(EtOH)2] as Potent Antimicrobial Cu(II) Complex through Computational Investigations: DFT, ADMET and Molecular Docking

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