Experimental Investigation and Theoretical Modeling of Copper Corrosion Inhibition by Urginea maritima Essential Oil

Materials Today Sustainability, Journal Year: 2024, Volume and Issue: 27, P. 100906 - 100906

Published: July 11, 2024

Language: Английский

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Synthesis, characterization, theoretical, and experimental evaluation of novel imidazolone − based compounds as eco-friendly corrosion inhibitors for mild steel

Journal of Industrial and Engineering Chemistry, Journal Year: 2024, Volume and Issue: 140, P. 631 - 646

Published: Aug. 26, 2024

Language: Английский

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3-Allyl-2-(allylthio)-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one: Synthesis, spectroscopic characterization, crystal structure, computational investigations, antibacterial activity and ADMET studies

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138572 - 138572

Published: May 8, 2024

Language: Английский

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Experimental and computational identification investigations of anticorrosion of Cistus Ladaniferus essential oil for mild steel in hydrochloric solution

International Journal of Electrochemical Science, Journal Year: 2025, Volume and Issue: unknown, P. 100968 - 100968

Published: Feb. 1, 2025

Language: Английский

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A comparative density functional theory (DFT) and molecular dynamics study on Natamycin and Cefmetazole as effective corrosion inhibitor for mild steel: Electronic properties and adsorption behavior

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115200 - 115200

Published: March 1, 2025

Language: Английский

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Synthesis, characterization, crystal structure, DFT, HSA, ADMET prediction and antibacterial activity of thiohydantoin analogues

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1310, P. 138324 - 138324

Published: April 12, 2024

Language: Английский

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Synthesis, characterization, theoretical, and evaluation of eco-friendly phenytoin-based corrosion inhibitors for mild steel

Colloids and Surfaces A Physicochemical and Engineering Aspects, Journal Year: 2024, Volume and Issue: unknown, P. 135816 - 135816

Published: Nov. 1, 2024

Language: Английский

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Synthesis and characterization of quinoxalinone-based heterocycles for corrosion inhibition: electrochemical, spectroscopic, and microscopic studies with theoretical analysis

Anti-Corrosion Methods and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 28, 2025

Purpose This study aims to synthesize two organic heterocyclic compounds, (2E,3E)-6-chloro-2,3-dihydrazinylidene-1-methyl-1,2,3,4-tetrahydroquinoxaline (MR1) and (2E,3E)-2,3-dihydrazinylidene-1-methyl-1,2,3,4-tetrahydroquinoxaline (MR2), characterize them using nuclear magnetic resonance spectroscopy (1H-NMR 13C-NMR) evaluate their effectiveness as corrosion inhibitors in an acidic environment (15% HCl). Design/methodology/approach The synthesized MR1 MR2, were tested for inhibition properties potentiodynamic polarization electrochemical impedance spectroscopy. Post-corrosion, the steel surface was analyzed with scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) atomic force (AFM) confirm adsorption of compounds. experimental findings further supported by density functional theory calculations molecular dynamics simulations. Findings results indicated that both MR2 exhibit significant anticorrosive activity a 15% HCl environment. analyses performed SEM, EDX AFM confirmed effective on surface, forming protective layer. Theoretical studies provided additional insights into mechanisms stability inhibitors. Originality/value work introduces novel compounds based quinoxalinone environments. combined theoretical approach provides comprehensive understanding behavior.

Language: Английский

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Inhibition of carbohydrate digestive enzymes by a complementary essential oil blend: in silico and mixture design approaches

Frontiers in Pharmacology, Journal Year: 2025, Volume and Issue: 16

Published: March 10, 2025

Background The increasing demand for natural alternatives in diabetes treatment has driven research into plant-derived metabolites, particularly essential oils (EOs) with bioactive properties. This study aims to optimize an EO mixture inhibiting two key enzymes involved glucose digestion: pancreatic α-amylase and intestinal α-glucosidase. Methods Essential were extracted from three Moroccan medicinal plants: false yellowhead ( Inula viscosa L.), rose geranium Pelargonium graveolens L'Hér.), lemongrass Cymbopogon citratus (DC.) Stapf.). Gas chromatography-mass spectrometry (GC-MS) analysis identified metabolites each EO. A statistical design was employed evaluate different ratios their inhibitory effects on Additionally, density functional theory (DFT) calculations molecular docking simulations conducted assess the metabolites' electronic properties interaction potential target enzymes. Results GC-MS 32 P . , citronellol (18.67%), eucalyptol (13.30%), 2-octen-1-ol (8.12%) as major components. I contained 18 dominated by 2-camphanol acetate (51.12%) camphol (19.32%), while C. had 23 α-citral (24.70%) 2-isopropenyl-5-methylhex-4-enal (29.25%) constituents. optimal formulation α-glucosidase inhibition a binary of 73% 27% P. In contrast, best blend consisted 56% 44% I. DFT confirmed electrophilic nature supporting enzyme interaction. Molecular suggested that these phytochemicals could exhibit stronger than acarbose, widely used antidiabetic drug. Conclusion These findings highlight optimized formulations managing hyperglycemia developing novel therapies.

Language: Английский

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Thiosemicarbazone derivatives as corrosion inhibitors for mild steel in 15 % HCl

Next Materials, Journal Year: 2025, Volume and Issue: 8, P. 100686 - 100686

Published: May 2, 2025

Language: Английский

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