Synthesis, Characterization, DFT and Molecular Docking Analysis of N-phenyl-2-((4-(3-phenylthioureido)phenyl)selanyl)acetamide

Oriental Journal Of Chemistry, Journal Year: 2025, Volume and Issue: 41(2)

Published: April 28, 2025

In this study, we disclose the synthesis of a new organoselenium (OSe) candidate, N-phenyl-2-((4-(3-phenylthioureido)phenyl)selanyl)acetamide (5), achieved in three synthetic steps starting from commercially available chemical, aniline. The chemical structure target OSe compound 5 was characterised using NMR, IR, and mass spectrometry. DFT calculations were performed. results reveal that 1 demonstrates lowest HOMO energy (-5.03 eV) most significant gap (3.62 eV), indicating high stability low reactivity. contrast, 2 shows highest (-3.62 smallest (1.31 confirming its reactivity stability. HB168 3 demonstrate intermediate properties with moderate Dipole Moment analysis highlights strong polarity (6.47 Debye) weak S2 (0.27 Debye). Additionally, displays electronegativity (3.22 electrophilicity index (2.86 further supporting Conversely, exhibits (6.71 electrophilic character. prepared docked against bacterial strain protein targets: Escherichia coli (ID: 5L3J) as gram-negative bacteria, whereas Bacillus Subtilis 7S3L) Staphylococcus aureus 3BL6) chosen gram-positive bacteria. Also, molecular docking performed drugs reference drug Ampicillin wide spectrum antibiotic Ebselen, Diphenyl diselenide Selenium containing drugs.

Language: Английский

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An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(17)

Published: May 5, 2025

Recently, Miranda-Quintana, Heidar-Zadeh, and Ayers have elaborated a simple proof of the “Δμ big is good” rule for reactions that are dominated by charge transfer, making use smooth quadratic interpolation fractional electron number analysis several derivatives. In this work, we extend approach, showing one can derive direct relationship change in energy as function absolute value chemical potential implies rule. addition, show plays an important role fulfillment hard soft acids bases (HSAB), maximum hardness, minimum electrophilicity principles, anticipated intuitively Parr.

Language: Английский

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Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds

Journal of Mathematical Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: May 10, 2025

Language: Английский

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