Understanding the adsorption performance of two glycine derivatives as novel and environmentally safe anti-corrosion agents for copper in chloride solutions: experimental, DFT, and MC studies

Elgendy, Amr; Nady, H.; El-Rabiei, M.M.; Elhenawy, Ahmed A.

doi:10.1039/c9ra08617j

Cited by 55 publications

(16 citation statements)

References 60 publications

(83 reference statements)

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“…Chloride ions show a synergic effect. A similar conclusion was reported in the literature [ 51 , 65 , 66 ]. The synergic effect of chlorine ions indicated that a small amount of the PMG inhibitor was capable of inhibiting the corrosion process up to ≈97%.…”

Section: Resultssupporting

confidence: 92%

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Combined Experimental and Theoretical Insights into the Corrosion Inhibition Activity on Carbon Steel Iron of Phosphonic Acids

et al. 2020

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The inhibition effect of N,N′-phosphonomethylglycine (PMG) and vinyl phosphonic acid (VPA) on the 3% NaCl acidic solution corrosion of carbon steel iron was studied at different immersion times by potentiodynamic polarization, electrochemical impedance spectroscopy, attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, and computational methods. It is found from the polarization studies that PMG and VPA behave as mixed-type inhibitors in NaCl. Values of charge transfer resistance (Rct) and double layer capacitance (Cdl) in the absence and presence of inhibitors are determined. The PMG and VPA inhibitors were capable of inhibiting the corrosion process up to ≈91% and ≈85%, respectively. In the presence of PMG, the synergic effect of chlorine ions was observed. Density functional theory (DFT) was engaged to establish the adsorption site of PMG, VPA, and their deprotonated states. For studied compounds, the resulted values of ELUMO, EHOMO, energy gap (∆E), dipole moment (μ), electronic hardness (η), global softness (σ), electrophilic index (ω), and the electronic potential map are in concordance with the experimental data results regarding their corrosion inhibition behavior and adsorption on the metal surface.

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Section: Resultssupporting

confidence: 92%

“…The highest results are for PMG (90–95%) and they are a little lower for VPA (75–90%). The IE is comparable with the values reported for other phosphate layers [ 51 , 52 ].…”

Section: Resultssupporting

confidence: 89%

Combined Experimental and Theoretical Insights into the Corrosion Inhibition Activity on Carbon Steel Iron of Phosphonic Acids

et al. 2020

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“…To determine the activity, the measurement of global chemical reactivity descriptors (GCRD) is an essential consideration which is developed as a reported reference [ 37 , 38 ]. In these parts, we estimated the large number of GCRD parameters specified by energy of HOMO with LUMO orbitals such aselectrophilicity index (ω), softness (S), electronegativity (χ), chemical potential (µ) as well as chemical hardness (η) with the help of HOMO/LUMO energies, vertical ionization energy (IP) and vertical electron affinity (EA).…”

Section: Resultsmentioning

confidence: 99%

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies

et al. 2021

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A library of novel naproxen based 1,3,4-oxadiazole derivatives (8–16 and 19–26) has been synthesized and screened for cytotoxicity as EGFR inhibitors. Among the synthesized hybrids, compound2-(4-((5-((S)-1-(2-methoxynaphthalen-6-yl)ethyl)-1,3,4-oxadiazol-2-ylthio)methyl)-1H-1,2,3-triazol-1-yl)phenol(15)was the most potent compound against MCF-7 and HepG2cancer cells with IC50 of 2.13 and 1.63 µg/mL, respectively, and was equipotent to doxorubicin (IC50 1.62 µg/mL) towards HepG2. Furthermore, compound 15 inhibited EGFR kinase with IC50 0.41 μM compared to standard drug Erlotinib (IC50 0.30 μM). The active compound induces a high percentage of necrosis towards MCF-7, HePG2 and HCT 116 cells. The docking studies, DFT and MEP also supported the biological data. These results demonstrated that these synthesized naproxen hybrids have EGFR inhibition effects and can be used as leads for cancer therapy.

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“…These parameters were represented in terms of I; the ionization potential and A; the electron affinity [ 44 ]. All the previous terms were calculated as reported [ 46 , 47 ].…”

Section: Resultsmentioning

confidence: 99%

Discovery Potent of Thiazolidinedione Derivatives as Antioxidant, α-Amylase Inhibitor, and Antidiabetic Agent

et al. 2021

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This work aimed to synthesize safe antihyperglycemic derivatives bearing thiazolidinedione fragment based on spectral data. The DFT theory discussed the frontier molecular orbitals (FMOs), chemical reactivity of compounds, and molecular electrostatic potential (MEP) to explain interaction between thiazolidinediones and the biological receptor. α-amylase is known as the initiator-hydrolysis of the of polysaccharides; therefore, developing α-amylase inhibitors can open the way for a potential diabetes mellitus drug. The molecular docking simulation was performed into the active site of PPAR-γ and α-amylase. We evaluated in vitro α-amylase’s potency and radical scavenging ability. The compound 6 has the highest potency against α-amylase and radical scavenging compared to the reference drug and other members. They have been applied against anti-diabetic and anti-hyperlipidemic activity (in vivo) based on an alloxan-induced diabetic rat model during a 30-day treatment protocol. The most potent anti hyperglycemic members are 6 and 11 with reduction percentage of blood glucose level by 69.55% and 66.95%, respectively; compared with the normal control. Other members exhibited moderate to low anti-diabetic potency. All compounds showed a normal value against the tested biochemical parameters (CH, LDL, and HDL). The ADMET profile showed good oral bioavailability without any observed carcinogenesis effect.

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Understanding the adsorption performance of two glycine derivatives as novel and environmentally safe anti-corrosion agents for copper in chloride solutions: experimental, DFT, and MC studies

Abstract: The inhibition impacts of two non-toxic glycine derivatives, namely, bicine (N,N-bis(2-hydroxyethyl)glycine) and tricine (N-(tri(hydroxymethyl)methyl) glycine) on copper corrosion were investigated in 3.5% NaCl solutions.

Cited by 55 publications

References 60 publications

Combined Experimental and Theoretical Insights into the Corrosion Inhibition Activity on Carbon Steel Iron of Phosphonic Acids

Combined Experimental and Theoretical Insights into the Corrosion Inhibition Activity on Carbon Steel Iron of Phosphonic Acids

Naproxen Based 1,3,4-Oxadiazole Derivatives as EGFR Inhibitors: Design, Synthesis, Anticancer, and Computational Studies

Discovery Potent of Thiazolidinedione Derivatives as Antioxidant, α-Amylase Inhibitor, and Antidiabetic Agent

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