N-(naphthalen-1-yl(phenyl)carbamothioyl)-3-nitrobenzamide Against Methicillin-Resistant Staphylococcus aureus (MRSA) Isolates: Thermal Kinetics, Theoretical and Molecular Docking studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141428 - 141428

Published: Jan. 1, 2025

Language: Английский

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In silico studies of 2-aryloxy-1,4- naphthoquinone derivatives as antibacterial agents against Escherichia coli using 3D-QSAR, ADMET properties, molecular docking, and molecular dynamics

Chemical Data Collections, Journal Year: 2023, Volume and Issue: 47, P. 101060 - 101060

Published: July 7, 2023

Language: Английский

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Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga₁₂X₁₂ (X = N, O))

Journal of Computational Biophysics and Chemistry, Journal Year: 2023, Volume and Issue: 23(01), P. 63 - 77

Published: Aug. 28, 2023

Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and Ge) ([Formula: see text][Formula: text], where X = N, O) as proficient adsorbents for 2,4-dichloropropionic acid (Dal) was conducted using the DFT/[Formula: text]B97X-D functional a 6-311++G(d,p) basis set. Notably, [Formula: text]-decorated nano-structures demonstrated superior efficiency compared to their text] counterparts. In analysis electronic structure, Ga@Si_Dal (GS2) exhibited narrow band gap 3.237 eV between conduction valence bands, signifying heightened system conductivity. For adsorption system, displayed an distance 2.45400 Å, most stable optimal value −2159.31 upon Dal adsorption. GaN@B_Dal (B1) shortest bond length at 1.267 Å. The computed energy values comparative assessment were universally negative, indicating robust interaction adsorbent adsorbate. GaO@Ge_Dal (GG2) boasted negative −4.811 kcal/mol when other surfaces. study underscored GaO@Si_Dal possessing more potent non-covalent than adorned surfaces, substantiated by its higher electron density Laplacian density. This research offers valuable insights both researchers industrialists engaged in combating environmental pollution.

Language: Английский

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Synthesis, characterization, and electronic structure of bioactive vanillin based fluorescent Schiff bases

Journal of Molecular Liquids, Journal Year: 2023, Volume and Issue: 395, P. 123820 - 123820

Published: Dec. 21, 2023

Language: Английский

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Synthesis, computational studies and in-silico antimicrobial evaluation of novel N -(substituted) sulfonyl carboxamide bearing pyrrolidine-2,5-dione

Synthetic Communications, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 25

Published: Feb. 23, 2025

Language: Английский

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