Experimental and density functional theory investigation on one- and two-dimensional coordination polymers and their ZnO-doped nanocomposite materials for wastewater remediation

Muslim, Mohd; Ahmad, Musheer; Alam, Mohammad Jane; Ahmad, Shabbir

doi:10.1016/j.seppur.2023.123598

Cited by 8 publications

(2 citation statements)

References 126 publications

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“…Becke’s three-parameter hybrid (B3LYP) level was chosen for DFT calculation by the basis set of 6-31G (d, p) for the C, H, O, and N atoms, , and DFT-D3 dispersion correction was performed on it, whereas Cu atoms were calculated using the LANL2DZ basis set. , The atomic coordinates utilized in the computation are derived from crystallographic data, and the initial model is a molecule from the unit cell. The Gaussian 09 application is used to execute all computations on a colored computer …”

Section: Methodsmentioning

confidence: 99%

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Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Duan,

Li,

Yan

et al. 2024

Crystal Growth & Design

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This article reports the design and synthesis of two copper-based coordination polymers (Cu-CPs) constructed from mixed ligands containing a bis-pyridine-bis-amide group and trimellitic acid. By using substituent-regulated acids, the simplified two-dimensional (2D) double layers for the Cu-CP-1 and Cu-CP-2 possess different grid windows, which can be served as a kind of urease inhibitors (UIs) and their inhibition mechanisms were explored in details. The results show that both Cu-CPs exhibited good urease inhibitory activity, and the inhibitory activities of all derivatives were higher than that of the standard thio urea, with UI-2 exhibiting better urease inhibitory performance. To better understand the potential mechanism of urease inhibition by these CPs, enzyme kinetics analysis was performed using Lineweaver− Burk (L−B) plots at different inhibitor concentrations, which indicated that UI-1 and UI-2 exhibited noncompetitive inhibitory nature. Additionally, molecular docking confirmed the binding interactions of UI-1 and UI-2 with the active site of urease. The urease inhibition experiments were successfully verified, and the effects of the structures of CPs on urease inhibition were measured through DFT calculations.

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Section: Methodsmentioning

confidence: 99%

“…The Gaussian 09 application is used to execute all computations on a colored computer. 35 2.6. Molecular Docking Study.…”

Section: Urease Inhibition Kinetics Researchmentioning

confidence: 99%

Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Duan,

Li,

Yan

et al. 2024

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

Construction of coordination polymer [Ni(ppda) (tib) (H2O)]·H2O and photocatalytic degradation of indigo carmine

Liu,

Tan,

et al. 2024

Journal of Solid State Chemistry

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Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis

Gassoumi,

Ahmed Mahmoud,

Nasr

et al. 2023

Materials Chemistry and Physics

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Experimental and density functional theory investigation on one- and two-dimensional coordination polymers and their ZnO-doped nanocomposite materials for wastewater remediation

Cited by 8 publications

References 126 publications

Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Fabrication of Substituent-Regulated Two-Dimensional Copper-Based Coordination Polymers as Urease Inhibitors

Construction of coordination polymer [Ni(ppda) (tib) (H2O)]·H2O and photocatalytic degradation of indigo carmine

Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis

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