Spectrophotometric determination of Zr(IV), Hg(II) and U(VI) in solution with their analytical applications: Structural characterization and molecular docking of the solid complexes

El‐Shwiniy, Walaa H.; El-Desoky, Salsabiel; Alrabie, Ali; El-wahaab, Badr Abd

doi:10.1016/j.saa.2022.121400

Cited by 16 publications

(4 citation statements)

References 51 publications

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“…Blind docking was used to accomplish rigid ligand docking. Discovery Studio Visualizer was used to display the results (Lee et al, 2020;El-Shwiniy et al, 2022;Bensegueni et al, 2019).…”

Section: Docking Analysis Of Dyesmentioning

confidence: 99%

Molecular docking of lectins as a biosorbent for removal of textile dyes from wastewater media

Amara-Rekkab

2023

ijhs

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Molecular docking of lectins as biosorbents for textile dye removal from wastewater media is a topic of great significance in the fields of environmental and health science. Textile dyes are highly toxic and persistent, posing a serious threat to aquatic ecosystems and human health. Therefore, finding an effective and sustainable method for their removal is crucial. Lectins, which are proteins found in plants and animals, have been extensively studied for their ability to bind with specific sugar molecules. This unique property makes them potential candidates for biosorption applications. Molecular docking techniques allow scientists to study the interaction between lectins and textile dyes at the molecular level, providing valuable insights into their binding affinity and efficiency. By understanding the molecular interactions between lectins and textile dyes, researchers can design more efficient biosorbents that can selectively remove these harmful compounds from wastewater media. In addition, molecular docking studies can help optimize the conditions under which this process occurs, such as pH levels or temperature.Three textile dyes were docked on the lectins of Cupressus sempervirensto evaluate the binding affinity of these drugs.

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“…Blind docking was used to accomplish rigid ligand docking. Discovery Studio Visualizer was used to display the results (Lee et al, 2020;El-Shwiniy et al, 2022;Bensegueni et al, 2019).…”

Section: Docking Analysis Of Dyesmentioning

confidence: 99%

Molecular docking of lectins as a biosorbent for removal of textile dyes from wastewater media

Amara-Rekkab

2023

ijhs

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“…The X-ray crystal structure E. Coli NAD Synthetase (PDB ID: 1WXH) was retrieved from the Protein Data Bank. To begin, the H 2 O molecules were deleted from the sequence using the Sequence Editor window of MOE [48,49]. The second step involved the incorporation of polar hydrogen atoms.…”

Section: Molecular Docking Using Moementioning

confidence: 99%

Antimicrobial Activity of Novel Ni(II) and Zn(II) Complexes with (E)-2-((5-Bromothiazol-2-yl)imino)methyl)phenol Ligand: Synthesis, Characterization and Molecular Docking Studies

Al-Qadsy,

Saeed,

Al-Owais

et al. 2023

Antibiotics

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In order to address the challenges associated with antibiotic resistance by bacteria, two new complexes, Ni(II) and Zn(II), have been synthesized using the conventional method based on Schiff base ligand (E)-2-((5-bromothiazol-2-yl) imino) methyl) phenol. The Schiff base ligand (HL) was synthesized using salicylaldehyde and 5-(4-bromophenyl)thiazol-2-amine in both traditional and efficient, ecologically friendly, microwave-assisted procedures. The ligand and its complexes were evaluated by elemental analyses, FTIR spectroscopy, UV-Vis spectroscopy, nuclear magnetic resonance (NMR), thermogravimetric analysis (TGA) and magnetic susceptibility. The ligand and its complexes were tested for antibacterial activity against three Gram-positive bacteria (Staphylococcus aureus ATCC 25923, Methicillin-resistant Staphylococcus aureus ATCC 43300 and Enterococcus faecalis ATCC 29212) and three Gram-negative bacteria (Pseudomonas aeruginosa ATCC 27853, Escherichia coli ATCC 25922 and Klebsiella pneumoniae ATCC 700603). The findings demonstrate the potent activity of the ligand and its complexes against selective bacteria but the Ni(II) complex with MIC values ranging from 1.95 to 7.81 µg/mL outperformed all other compounds, including the widely used antibiotic Streptomycin. Furthermore, the docking study provided evidence supporting the validity of the antimicrobial results, since the Ni complex showed superior binding affinity against to E. coli NAD synthetase, which had a docking score (−7.61 kcal/mol).

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“…Currently, the commonly used methods for detecting metal ions are atomic absorption, 10–12 electrochemical sensing, 13–15 inductively coupled plasma mass spectrometry (ICP-MS), 16–18 and spectrophotometry. 19,20 Although these methods have made great contributions to ion detection, there are still some defects such as complex operation, low sensitivity, and inability to detect low concentration ions. In recent years, fluorescent molecular probes have been developed for their greater sensitivity, higher detection accuracy, and relative simplicity of operation.…”

Section: Introductionmentioning

confidence: 99%

Organic small-molecule fluorescent probe-based detection for alkali and alkaline earth metal ions in biological systems

Xing

Yuan

et al. 2023

J. Mater. Chem. B

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Spectrophotometric determination of Zr(IV), Hg(II) and U(VI) in solution with their analytical applications: Structural characterization and molecular docking of the solid complexes

Cited by 16 publications

References 51 publications

Molecular docking of lectins as a biosorbent for removal of textile dyes from wastewater media

Molecular docking of lectins as a biosorbent for removal of textile dyes from wastewater media

Antimicrobial Activity of Novel Ni(II) and Zn(II) Complexes with (E)-2-((5-Bromothiazol-2-yl)imino)methyl)phenol Ligand: Synthesis, Characterization and Molecular Docking Studies

Organic small-molecule fluorescent probe-based detection for alkali and alkaline earth metal ions in biological systems

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