Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: Gravimetric, electrochemical, DFT and molecular dynamics simulation investigations

Douche, Dhaybia; Elmsellem, H.; Anouar, El Hassane; Guo, Lei; Hafez, Baraa; Tüzün, Burak; Louzi, Ahmed El; Bougrin, Khalid; Karrouchi, Khalid; Himmi, Banacer

doi:10.1016/j.molliq.2020.113042

Cited by 140 publications

(28 citation statements)

References 26 publications

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“…In many studies conducted today, theoretical studies are a significant guide to experimental studies (29). It is easier to design more active compounds with more parameters obtained through theoretical studies.…”

Section: Molecular Docking Methodsmentioning

confidence: 99%

A pre-clinical trial study on Afzelin: Anti-human lung cancer, anti-cholinesterase, and anti-glucosidase properties

et al. 2021

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IntroductionAfzelin is a glycosyloxyflavone that is kaempferol attached to an alpha-L-rhamnosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite, an antimicrobial (Antibacterial and antifungal) agent and an anti-inflammatory agent. It is a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. In this work, we determined the anticholinergic, antiepileptic, antidiabetic, and anti-human lung cancer capacities of afzelin.Material and methodsIC50 values were calculated for both acetylcholinesterase, and α-glycosidase as key enzymes effects of afzelin. The cytotoxicity and anticancer potential of human lung over the Afzelin using the common cytotoxicity test i.e., 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl-2H-tetrazolium bromide (MTT) assay in vitro condition.ResultsIC50 values obtained 365.11 nM for acetyl cholinesterase and 0.94 nM for α-glycosidase were calculated in this study. Indeed, for these enzymes, Ki values were found as 300.65±56.01 nM for acetyl cholinesterase and 1.65±0.11 nM for α-glucosidase. Cell viability of Afzelin was very low against lung poorly differentiated adenocarcinoma (PC-14), lung moderately differentiated adenocarcinoma (LC-2/ad), and lung well-differentiated bronchogenic adenocarcinoma (HLC-1) cell lines without any cytotoxicity on the normal cell line.ConclusionsAs mentioned, the Afzelin had significant antioxidant and anti-human lung cancer properties. It appears that the anti-human lung carcinoma effect of Afzelin is due to their antioxidant effects.

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Section: Molecular Docking Methodsmentioning

confidence: 99%

A pre-clinical trial study on Afzelin: Anti-human lung cancer, anti-cholinesterase, and anti-glucosidase properties

et al. 2021

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“…Fraction of electrons transferred (ΔN) from the inhibitor molecule to the aluminium metal surface was calculated using the Eq. 8: (8) where χAl = 5.6eV and χinh represents the absolute electronegativity of aluminium and the inhibitor molecule respectively. ηAl = 0 and ηinh stands for absolute global hardness of aluminium and the inhibitor molecule respectively.…”

Section: Quantum Chemical Calculationsmentioning

confidence: 99%

“…Presently, the corrosion inhibition of aluminum and its alloys are the subject of tremendous technological importance, because of their increased industrial applications [7]. Organic compounds containing heteroatoms or polar functional groups of nitrogen, oxygen and/or sulphur atoms in a conjugated system have been identified to exhibit good corrosion inhibiting properties as an alternative way of protecting metals from corrosion attack [8]. Inhibition by such compounds occur through the adsorption on the surface of the corroding metal and the efficiency of the inhibitor compound depends on the structural, chemical and mechanical characteristics of the adsorption layers of the metal under particular conditions [9].…”

Section: Introductionmentioning

confidence: 99%

Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor

Ayuba¹,

Abubakar²

2021

JST

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The present work describes the computational methods for the corrosion inhibition of aluminium using three selected chemical constituents (5-methyldihydroflavasperone, 5-methylflavasperone and methoxylated naphthyl butanone) reportedly obtained from the leaves extract of Guirea senegalensis. Quantum chemical calculations including EHOMO, ELUMO, energy gap (ΔE), electronegativity (χ), global hardness (η) and fraction of electrons transfer from the inhibitor molecule to the aluminium surface (ΔN) were calculated. The local reactive sites through Fukui indices which explain the effect of structural features of these components in relation to electrophilic and nucleophilic point of attack were evaluated. The similarities in quantum chemical parameters for the compounds obtained revealed that the adsorption strengths of the molecules will be mostly determined by molecular size rather than electronic structure parameters. Fukui indices showed that the point of interaction of inhibitor molecule with the Al(l10) surface were through aromatic carbon atom rich in pi-electrons and oxygen atom of the alkanone functional group in the inhibitor molecules. Molecular dynamics simulations describing the adsorption behavior of the inhibitor molecule on Al(110) surface through Forcite quench molecular dynamics were carried out. The compounds were found to all obey the mechanism of physical adsorption because of their relatively low adsorption energies.

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“…Quinoline and its derivatives have attracted the interest of synthetic and biological chemists because of their interesting chemical and pharmacological properties (Chu et al, 2019), including antibacterial (Bouzian et al, 2020), anticancer (Tang et al, 2018), antitubercular (Xu et al, 2017), anti-COVID19 (Gao et al, 2020), antimalarial (Hu et al, 2017), antileishmanial (Palit et al, 2009) and anti-inflammatory (Pinz et al, 2016) activities. Furthermore, many studies have shown that quinoline derivatives are good corrosion inhibitors (Douche et al 2020). ISSN 2056-9890 In a continuation of our research work devoted to the syntheses and crystal structures of quinoline derivatives (Bouzian et al, 2019a), we report herein the molecular and crystal structures, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate.…”

Section: Chemical Contextmentioning

confidence: 99%

Crystal structure, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate

Bouzian¹,

Baydere²,

Dege³

et al. 2021

Acta Cryst E

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In the molecular structure of the title compound, C20H21N3O7, the quinoline ring system is slightly bent, with a dihedral angle between the phenyl and the pyridine rings of 3.47 (7)°. In the crystal, corrugated layers of molecules extending along the ab plane are generated by C—H...O hydrogen bonds. The intermolecular interactions were quantified by Hirshfeld surface analysis and two-dimensional fingerprint plots. The most significant contributions to the crystal packing are from H...H (42.3%), H...O/O...H (34.5%) and H...C/ C...H (17.6%) contacts. Molecular orbital calculations providing electron-density plots of the HOMO and LUMO as well as molecular electrostatic potentials (MEP) were computed, both with the DFT/B3LYP/6–311 G++(d,p) basis set. A molecular docking study between the title molecule and the COVID-19 main protease (PDB ID: 6LU7) was performed, showing that it is a good agent because of its affinity and ability to adhere to the active sites of the protein.

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Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: Gravimetric, electrochemical, DFT and molecular dynamics simulation investigations

Cited by 140 publications

References 26 publications

A pre-clinical trial study on Afzelin: Anti-human lung cancer, anti-cholinesterase, and anti-glucosidase properties

A pre-clinical trial study on Afzelin: Anti-human lung cancer, anti-cholinesterase, and anti-glucosidase properties

Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor

Crystal structure, Hirshfeld surface analysis, DFT and molecular docking investigation of 2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinoline-4-carboxylate

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