CuO nanoparticles for green synthesis of significant anti-Helicobacter pylori compounds with in silico studies

Shehab, Wesam S.; Elsayed, Doaa A.; Abdel Hamid, Atef M.; Assy, Mohamed G.; Mouneir, Samar M.; Hamed, Eman O.; Mousa, Sahar M.; El-Bassyouni, Gehan T.

doi:10.1038/s41598-024-51708-1

Cited by 6 publications

(2 citation statements)

References 68 publications

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“…Initially, the cocrystallized acarbose obtained by using the proteins was subsequently isolated as an independent molecule and used as the control. The software program known as Molecular Operating Environment (MOE) 2019 , was employed here; this software gained remarkable attention for the preparation of compounds into proteins . Subsequently, at pH 7, hydrogen atoms were employed for obtaining the structure while water molecules were removed by applying the QuickPrep option available in the tool bar of MOE.…”

Section: Methodsmentioning

confidence: 99%

“…The software program known as Molecular Operating Environment (MOE) 2019 48 , 49 was employed here; this software gained remarkable attention for the preparation of compounds into proteins. 50 Subsequently, at pH 7, hydrogen atoms were employed for obtaining the structure while water molecules were removed by applying the QuickPrep option available in the tool bar of MOE. Prior to validating the docking process, the ligands that were cocrystallized were redocked at the active site of proteins while poses of the molecules were compared with the cocrystallized ligands, their root mean square deviation (RMSD) values being less than 3 Å.…”

Section: Methodsmentioning

confidence: 99%

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Discovery of Novel and Selective Schiff Base Inhibitors as a Key for Drug Synthesis, Molecular Docking, and Pharmacological Evaluation

Khan,

Rehman,

Rasheed

et al. 2024

ACS Omega

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Diabetes mellitus (DM) is a chronic disorder and still a challenge throughout the world, and therefore the search for safe and effective inhibitors for αamylase and α-glucosidase is increasing day by day. In this work, we try to carry out the synthesis, modification, and computer-aided results of and biological research on thiadiazole-based Schiff base derivatives and evaluate their in vitro α-amylase and αglucosidase inhibitory potential (1−15). In the current series, all of the synthesized analogues were shown to have potential inhibitory effects on targeted enzymes. The IC 50 values for α-amylase values ranged from 20.10 ± 0.40 to 0.80 ± 0.05 μM, compared with the standard drug acarbose having an IC 50 value of 10.30 ± 0.20 μM, while for αglucosidase, the IC 50 values ranged from 20.10 ± 0.50 to 1.20 ± 0.10 μM, compared to acarbose with an IC 50 value of 9.80 ± 0.20 μM. For better understanding, a SAR investigation was undertaken. In this series, nine scaffolds (1, 2, 3, 6, 9, 10, 11, 13, and 15) were more active than the reference drug and the docking parameter RMSD values for α-

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Discovery of Novel and Selective Schiff Base Inhibitors as a Key for Drug Synthesis, Molecular Docking, and Pharmacological Evaluation

Khan,

Rehman,

Rasheed

et al. 2024

ACS Omega

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Synthesis, structural, molecular docking, and in vitro biological activities of Cu-doped ZnO nanomaterials

El-Sayed,

Aboulthana,

Sherief

et al. 2024

Sci Rep

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Copper-doped ZnO nanoparticles with the formula Zn1−x(Cu)O, where x = 0.0, 0.03, 0.05, and 0.07 were produced using the co-precipitation process. Physical, chemical, and structural properties were properly examined. Powdered X-ray diffraction (P-XRD) patterns revealed the formation of hexagonal wurtzite crystal structure in all samples, through atomic substitutional incorporation in the Cu-doped ZnO lattice. The presence of Cu ions and their dissolution in the host ZnO crystal structure was supported by FT-IR spectra. HR-TEM images were used to assess the average size, morphology, and shape regularity of the synthesized samples. The form and homogeneity of the ZnO changed when Cu ions were substituted, as evidenced by FE-SEM/EDX analysis. The presence of copper signals in the Cu-doped samples indicates that the doping was successful. The decrease in zeta potential with an increased copper doping percentage designates that the nanoparticles (NPs) are more stable, which could be attributed to an increase in the ionic strength of the aqueous solution. The synthesized NPs were evaluated for their substantial in vitro antioxidant properties. In addition, the antimicrobial efficacy of the materials was tested against pathogenic microorganisms. Regarding the anti-diabetic activity, the 7Cu ZnO sample showed the highest inhibitory effect on the α-amylase enzyme. No variations were observed in the activities of the acetylcholinesterase enzyme (AChE) and proteinase enzymes with ZnO and samples doped with different concentrations of Cu. Therefore, further studies are recommended to reveal the in-vitro anti-diabetic activity of the studied doped samples. Finally, molecular docking provided valuable insights into the potential binding interactions of Cu-doped ZnO with α-amylase, FabH of E. coli, and Penicillin-binding proteins of S. aureus. These outcomes suggest that the prepared materials may have an inhibitory effect on enzymes and hold promise in the battle against microbial infections and diabetes.

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Synthesis of CuO, ZnO nanoparticles, and CuO-ZnO nanocomposite for enhanced photocatalytic degradation of Rhodamine B: a comparative study

Jeevarathinam,

Asharani

2024

Sci Rep

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Water pollution, arising from the presence of toxic dyes and chemicals, is a global challenge, urging the need for eco-friendly solutions in water decontamination. This study focused on the synthesis of copper oxide nanoparticles (CuO NPs), zinc oxide nanoparticles (ZnO NPs), and a bimetallic CuO-ZnO nanocomposite (CZ NC) through an environmentally friendly method employing Tragia involucrata L. leaf extract. Comprehensive analysis of structural and optical properties involved using various analytical techniques such as XRD, FT-IR, XPS, UV-DRS, PL, FE-SEM, EDAX, TEM, SAED, zeta potential, TGA, and BET. In comparison to pristine CuO and ZnO NPs, the CZ-NC demonstrated notably enhanced photocatalytic activity in the degradation of Rhodamine B dye (RhB). The optimum conditions for RhB degradation were found to be a pH of 9 and a catalyst dosage of 1 mg/mL for a concentration of 10 ppm. Under these conditions, CuO NPs, ZnO NPs, and CZ-NC demonstrated high efficiencies of 78%, 83%, and 96.1% respectively over 105 min. Through LC-HRMS, the identification of degradation products offered valuable insights into the pathway of photocatalytic degradation. Furthermore, toxicity analysis of intermediates, conducted through ECOSAR software, indicated the formation of non-toxic by-products (ChV/LC50/EC50 > 100) after the completion of the reaction. Furthermore, the recycled catalysts exhibited sustained stability for up to 4 cycles, with only a minor decrease in activity of up to 6.8%. This confirms their catalytic efficacy in purifying polluted water. This research significantly contributes to the progress of environmentally friendly nanocomposites, enhancing their efficacy in the realm of environmental remediation.

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CuO nanoparticles for green synthesis of significant anti-Helicobacter pylori compounds with in silico studies

Cited by 6 publications

References 68 publications

Discovery of Novel and Selective Schiff Base Inhibitors as a Key for Drug Synthesis, Molecular Docking, and Pharmacological Evaluation

Discovery of Novel and Selective Schiff Base Inhibitors as a Key for Drug Synthesis, Molecular Docking, and Pharmacological Evaluation

Synthesis, structural, molecular docking, and in vitro biological activities of Cu-doped ZnO nanomaterials

Synthesis of CuO, ZnO nanoparticles, and CuO-ZnO nanocomposite for enhanced photocatalytic degradation of Rhodamine B: a comparative study

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