Investigations on Molecular Structure, Electronic Properties, NLO Properties and Comparison of Drug-Likeness of Triazolothiadiazole Derivatives by Quantum Methods and QSAR Analysis

Kerassa, Aicha; Belaidi, Salah; Harkati, Dalal; Lanez, Touhami; Prasad, Onkar; Sinha, Leena

doi:10.1166/rits.2016.1050

Cited by 16 publications

(11 citation statements)

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“…This is a result that corresponds to the HOMO and LUMO energies values . Some electrons were transferred (Δ N ); this parameter is generally used to indicate the ability of a molecule to accept or transfer electrons to or from a metal. − The inhibitor can donate its electron to the metal if Δ N > 0, and the reverse occurs in the case of Δ N < 0. Thus, the positive values of Δ N for all of the inhibitors studied imply that the electron donation is from the inhibitor to the metal surface and follows the order C2 > C1 > C3, along with molecule–metal interaction energy (Δψ) that follows the same trend for the presented property of the three molecules.…”

Section: Resultsmentioning

confidence: 99%

Corrosion Inhibition of Azo Compounds Derived from Schiff Bases on Mild Steel (XC70) in (HCl, 1 M DMSO) Medium: An Experimental and Theoretical Study

Zobeidi,

Neghmouche Nacer,

Atia

et al. 2023

ACS Omega

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The inhibitory activity of three prepared azo compounds derived from Schiff bases, namely, bis[5-(phenylazo)-2-hydroxybenzaldehyde]-4,4′-diaminophenylmethane (C1), bis[5-(4-methylphenylazo)-2-hydroxybenzaldehyde]-4,4′-diaminophenylmethane (C2), and bis[5-(4-bromophenylazo)-2-hydroxybenzaldehyde]-4,4′-diaminophenylmethane (C3), against corrosion of steel type XC70 in (HCl, 1 M DMSO) medium was investigated experimentally by electrochemical measurements and theoretically using density functional theory (DFT). The correlation between corrosion inhibition and concentration is direct. The maximum inhibition efficiency at 6 × 10–5 M for the three azo compounds derived from Schiff bases was 64.37, 87.27, and 55.47% for C1, C2, and C3, respectively. The Tafel curves indicate that the inhibitors follow a mixed but predominantly anodic inhibitor system and have a Langmuir isothermal adsorption process. The observed inhibitory behavior of compounds was supported by DFT calculation. It was also found that there was a strong correspondence between the theoretical and experimental results.

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Section: Resultsmentioning

confidence: 99%

Corrosion Inhibition of Azo Compounds Derived from Schiff Bases on Mild Steel (XC70) in (HCl, 1 M DMSO) Medium: An Experimental and Theoretical Study

Zobeidi,

Neghmouche Nacer,

Atia

et al. 2023

ACS Omega

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“…Soft systems are large and highly polarizable, while hard systems are relatively small and much less polarizable. For the comprehension of various aspects of drug design and their properties, several new chemical reactivity descriptors have been proposed [28]. The LUMO energy explains the ability to accept an electron and the HOMO energy is related to the ability to donate an electron.…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%

"Synthesis of a Coordination Polymer of Cu (II), FT- IR Spectrum, Single- Crystal X-Ray Crystallography, HOMO – LUMO Analysis, MEP and Biological Investigation In Vitro and Molecular Docking"

Mehdipour

2022

BJSTR

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Experimental and theoretical research on [Cu (dipic) (H2O2)¬]n (1) has been studied. This polymer for the first time has been synthesized under the mild condition from the reaction of Pyridine-2, 6-dicarboxylic acid (dipic), and Cu (NO3)2⋅3H2O solution under ultrasonic irradiation. (1) was confirmed using the FT-IR spectrum and moreover, the structure of this polymer was certified by single-crystal X-ray diffraction. Analysis of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), Molecular Electrostatic Potential (MEP) of the monomer of this polymer have been considered using the DFT method. A molecular docking investigation for the prediction of the ligand-receptor interactions has also been reported. This complex was active against Escherichia coli.

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“…The variation in electrostatic potential produced by a molecule is largely responsible for binding of a drug to its active sites (receptor), as the binding site in general is expected to have opposite areas of electrostatic potential. [45][46][47][48][49][50][51][52][53]…”

Section: Molecular Electrostatic Potential Surface (Mesp)mentioning

confidence: 99%

In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives

Aoumeur¹,

Tchouar²,

Belaidi³

et al. 2019

Rev.Roum.Chim.

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The equilibrium geometries of 1,3,4-thiadiazole derivatives have been determined and analyzed at DFT level employing B3LYP/6-31G(d) basis set. The molecular electrostatic potential surface (MESP) that reveals centers of reactivity of the molecule and substitution effects of the molecular system have been studied using the HSAB principle (Hard Soft Acid and Base).Results such us, fundamental vibrational modes, 1 H NMR isotropic chemical shifts, frontier orbital energies (HOMO, LUMO), band gap energy, dipole moments, net charges are reported and discussed in terms of reactivity of 1,3,4-thiadiazole derivatives. The HOMO and LUMO analysis were used to elucidate information regarding charge transfer within the molecule. Isotropic chemical shifts were calculated using the Gauge-Independent Atomic Orbital (GIOAO) method. Finally, a comparison between the experimental data and the calculated results appeared a good agreement and show exceptional reactivity.

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Investigations on Molecular Structure, Electronic Properties, NLO Properties and Comparison of Drug-Likeness of Triazolothiadiazole Derivatives by Quantum Methods and QSAR Analysis

Cited by 16 publications

References 0 publications

Corrosion Inhibition of Azo Compounds Derived from Schiff Bases on Mild Steel (XC70) in (HCl, 1 M DMSO) Medium: An Experimental and Theoretical Study

Corrosion Inhibition of Azo Compounds Derived from Schiff Bases on Mild Steel (XC70) in (HCl, 1 M DMSO) Medium: An Experimental and Theoretical Study

"Synthesis of a Coordination Polymer of Cu (II), FT- IR Spectrum, Single- Crystal X-Ray Crystallography, HOMO – LUMO Analysis, MEP and Biological Investigation In Vitro and Molecular Docking"

In silico investigation applied in physical, chemical properties and vibrational analysis of 1.3.4-thiadiazole derivatives

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