Synthesis, structural determination, molecular docking and biological activity of 1-(4-fluorobenzyl)-5-bromolindolin-2,3-dione

Belhachemi, Mohammed Hadj Mortada; Benmohammed, Abdelmadjid; Saiah, Halima; Boukabcha, Nourdine; Saidj, Merzouk; Dege, Necmi; Djafri, Ayada; Chouaih, Abdelkader

doi:10.1016/j.molstruc.2022.133342

Cited by 11 publications

(2 citation statements)

References 69 publications

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“…Investigations into the interactions between proteins and small molecules (drugs) have become a major area of interest in the life sciences. [59][60][61]. In this study, a theoretical biological activity was selected for our compound.…”

Section: Pass and Molecular Dockingmentioning

confidence: 99%

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

Boukabcha

GANDHI²,

Belhachemi

et al. 2022

Preprint

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In this work, Ammonium p-Toluenesulfonate (AMPTS) were studied theoretically and compared to experimental data. The density functional theory (DFT) method was employed to study the optimized structure using the basis set B3LYP/6–311G (d,p). DFT studies have shown strong concordance between Fourier Transform Raman, Infrared and UV-visible spectroscopic data and experimental results. The calculated energy gap of HOMO-LUMO, DOS and MEP surface, has showed that the charge transfer take place in the AMPTS molecule. The calculated global chemical reactivity descriptors have revealed that our title molecule possesses an elevated electrophilic character, as proved by its value (2.713 eV). The rise in temperature leads to an increase in thermodynamic parameters. Moreover, analysis of first and second order polarization has shown considerable potential for use in NLO applications. Hirshfeld surface has revealed the percentage contribution of the most dominant interactions as H⋯O/O⋯H, H⋯H and C⋯H/H⋯C. Finally, Molecular docking of AMPTS ligand with Feruloyl Esterase for the treatment of plant diseases.

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Section: Pass and Molecular Dockingmentioning

confidence: 99%

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

Boukabcha

GANDHI²,

Belhachemi

et al. 2022

Preprint

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“…Therefore, the reaction process between these active groups and oxygen can be studied by reasonably constructing active group model compounds (toluene and phenylacetaldehyde) and conducting calculation in the light of the quantum chemical theory. In this study, with the aid of Gaussian 09 software (Gaussian 09, Revision A.02, Gaussian Inc., Wallingford, CT, USA, 2016) [24][25][26], the reaction processes of methyl, aldehyde and oxygen radicals in the model compounds were simulated by selecting the B3LYP functional and 6-311 + G(d,p) basis set [27,28]. Moreover, the structure of reactants and products was optimized through Opt freq, and the energy of the reaction system was corrected through D3.…”

Section: Establishment Of Molecular Model and Calculate Contentmentioning

confidence: 99%

Study on the Reaction Path of -CH3 and -CHO Functional Groups during Coal Spontaneous Combustion: Quantum Chemistry and Experimental Research

Han

Jiang

et al. 2022

Energies

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Coal spontaneous combustion (CSC) is a disaster that seriously threatens safe production in coal mines. Revealing the mechanism of CSC can provide a theoretical basis for its prevention and control. Compared with experimental research is limited by the complexity of coal molecular structure, the quantum chemical calculation method can simplify the complex molecular structure and realize the exploration of the mechanism of CSC from the micro level. In this study, toluene and phenylacetaldehyde were used as model compounds, and the quantum chemical calculation method was adopted. The reaction processes of the methyl and aldehyde groups with oxygen were investigated with the aid of the Gaussian 09 software, using the B3LYP functional and the 6-311 + G(d,p) basis set and including the D3 dispersion correction. On this basis, the generation mechanisms of CO and CO2, two important indicator gases in the process of CSC, were explored. The calculation results show that the Gibbs free energy changes and enthalpy changes in the two reaction systems are both of negative values. Accordingly, it is judged that the reactions belong to spontaneous exothermic reactions. In the reaction processes, the activation energy of CO is less than that of CO2, indicating that CO is formed more easily in the above-two reaction processes. In addition, the variations in concentrations of important oxidation products (CO and CO2) and main active functional groups (such as methyl, carboxyl and carbonyl) with temperature were revealed through a low-temperature oxidation experiment. The experimental results verify the accuracy of the above quantum chemical reaction path. Moreover, it is also found that the generation mechanisms of CO and CO2 in coal samples with different metamorphic degrees are different. To be specific, for low-rank coal (HYH), CO and CO2 mainly come from the oxidation of alkyl side chains; for high-rank coal (CQ), CO is produced by the oxidation of alkyl side chains, and CO2 is attributed to the inherent oxygen-containing structure.

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Crystal growth, experimental, theoretical investigation and molecular docking study of ammonium p-toluenesulfonate

Boukabcha

Jeyalaxmi

Belhachemi

et al. 2023

Chemical Physics Impact

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Synthesis, structural determination, molecular docking and biological activity of 1-(4-fluorobenzyl)-5-bromolindolin-2,3-dione

Cited by 11 publications

References 69 publications

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

WITHDRAWN: Growth, Structural, Spectral, Quantum Chemical Analysis, first and second order hyperpolarizabilities and molecular Docking Study of Ammonium P- Toluenesulfonate

Study on the Reaction Path of -CH3 and -CHO Functional Groups during Coal Spontaneous Combustion: Quantum Chemistry and Experimental Research

Crystal growth, experimental, theoretical investigation and molecular docking study of ammonium p-toluenesulfonate

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