Qualitative and quantitative contributions of intermolecular interactions, quantum chemical calculation, biological activity and visible-light driven photo catalysts studies of nickel complex of 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

Socha, Bhavesh N.; Patel, Maheshkumar K.; Pandya, Sachin B.; Patel, Urmila H.; Patel, R.H.; Bhatt, Bhupesh; Bhakhar, Sanjay; Vekariya, Nikhil; Valand, Jignesh

doi:10.1016/j.inoche.2023.111540

Inorganic Chemistry Communications

2023

DOI: 10.1016/j.inoche.2023.111540

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Qualitative and quantitative contributions of intermolecular interactions, quantum chemical calculation, biological activity and visible-light driven photo catalysts studies of nickel complex of 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

Bhavesh N. Socha,

Maheshkumar K. Patel,

Sachin B. Pandya

et al.

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Cited by 4 publications

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Exploring Nitro‐functionalized Bis‐Schiff Bases: Synthesis, Structural Characterization, Antimicrobial, DFT, In‐silico ADME/T and Molecular Docking Studies

Munjapara,

Parekh,

Ibrahim

et al. 2024

ChemistrySelect

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Three novel Schiff base positional isomers, L1 (bis(2‐((2‐nitrobenzylidene)amino)ethyl)amine), L2 (bis(2‐((3‐nitrobenzylidene)amino)ethyl)amine), and L3 (bis(2‐((4‐nitrobenzylidene)amino)ethyl)amine), were synthesized and their structural characterizations were confirmed using FT‐IR, 1H NMR, 13C NMR, and LC‐MS. All three Schiff bases were evaluated for antimicrobial activity against a range of bacterial strains (Staphylococcus aureus, Escherichia coli, Bacillus subtilis, and Klebsiella pneumoniae) and fungi (Aspergillus niger and Candida albicans), with the minimum inhibitory concentration (MIC) determined for all bacterial strains. A functional group position‐dependent effect was observed in antibacterial activity, with L1 and L3 exhibiting superior efficiency compared to L2 across all bacterial strains. Density Functional Theory (DFT) calculations were performed to optimize the geometries of Schiff bases and evaluate their electronic properties. The DFT results were in good agreement with the experimental findings, suggesting that L1 and L3 possess more favorable electronic characteristics for antibacterial activity. Molecular docking studies revealed effective binding modes between the Schiff bases and bacterial receptor active sites. In silico ADMET studies were conducted to assess the drug‐likeness properties of the synthesized molecules, showing that all compounds conform to drug‐like characteristics. The study highlights that not only the presence of ─NO2 group but also its specific position within the Schiff base significantly influences antibacterial efficacy.

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Exploring Nitro‐functionalized Bis‐Schiff Bases: Synthesis, Structural Characterization, Antimicrobial, DFT, In‐silico ADME/T and Molecular Docking Studies

Munjapara,

Parekh,

Ibrahim

et al. 2024

ChemistrySelect

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Enhanced photocatalytic performance of two-dimensional NixRe1-xSe2 (x = 0 & 0.25) crystalline material: Exploring its potential as a high-efficiency catalyst

Palan,

Ahir,

Bhakhar

et al. 2024

Journal of Physics and Chemistry of Solids

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Optical characteristics of synthetic Cu2+ complex films derived from 4-chloro-N-(3-(hydroxyimino) butan-2-ylidene) benzohydrazide for optoelectronic and photovoltaic applications

Morsy,

Aly,

Mohery

et al. 2024

Journal of Molecular Structure

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Qualitative and quantitative contributions of intermolecular interactions, quantum chemical calculation, biological activity and visible-light driven photo catalysts studies of nickel complex of 4-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

Cited by 4 publications

References 46 publications

Exploring Nitro‐functionalized Bis‐Schiff Bases: Synthesis, Structural Characterization, Antimicrobial, DFT, In‐silico ADME/T and Molecular Docking Studies

Exploring Nitro‐functionalized Bis‐Schiff Bases: Synthesis, Structural Characterization, Antimicrobial, DFT, In‐silico ADME/T and Molecular Docking Studies

Enhanced photocatalytic performance of two-dimensional NixRe1-xSe2 (x = 0 & 0.25) crystalline material: Exploring its potential as a high-efficiency catalyst

Optical characteristics of synthetic Cu2+ complex films derived from 4-chloro-N-(3-(hydroxyimino) butan-2-ylidene) benzohydrazide for optoelectronic and photovoltaic applications

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