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Abstract <p>In this investigation, we present density functional theory calculations for electronic, structural, and reactivity properties of novel fluorizoline analogues, (4,5-difluorothiazoline) <b>L1</b>, (4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline) <b>L2</b>, and (4,5,5-trifluoro-4,5-thiazoline) <b>L3</b> in ethanol solvent. Quantum chemical calculations establish the relationship between corrosion inhibition and molecular reactivity descriptors. Molecular electrostatic potential stimulations identify optimal reactive sites for electrophilic and nucleophilic attacks. Aromaticity indexes analyses align with structural parameters, confirming robust electronic delocalization in (4,4,5-trifluoro-2,5-diaryl-4,5–thiazoline). Our exploration extends to pharmacokinetic predictions, evaluating absorption, distribution, metabolism and excretion properties. In silico drug similarity predictions are promising. Petra/Osiris/Molinspiration results indicate antifungal pharmacophore sites. Molecular docking assesses anticancer activity, suggesting that the binding energy of complexes formed with Human HER2 (erbb2) receptors follows the order: 4,5-difluorothiazoline (–8.6 kcal/mol) &lt; 4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline (–9.3 kcal/mol) &lt; 4,5,5-trifluoro-4,5-thiazoline (–10.3 kcal/mol). Conventional hydrogen bonds and hydrophobic interactions between HER2, the second and the third molecules confirm the stability, proposing HER2-(4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline) and HER2-(4,5,5-trifluoro-4,5-thiazoline) as potential candidates for anticancer drug development. Strong correlations exist between experimental and theoretical anticancer activity calculations. The powerful anti-corrosion activity of 4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline and the good anticancer activity of 4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline and 4,5,5-trifluoro-4,5-thiazoline could be assigned to the important role of the two fluorine atoms at position 4.</p>

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Structural Analysis, Anti-corrosion Activity and In Silico Studies of Some Novel Fluorizoline Analogues

  • 期刊论文

  • 发表日期：

    2025年6月15日

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  • Younes Larbi,
  • Souhila Laib

摘要

Abstract

In this investigation, we present density functional theory calculations for electronic, structural, and reactivity properties of novel fluorizoline analogues, (4,5-difluorothiazoline) L1, (4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline) L2, and (4,5,5-trifluoro-4,5-thiazoline) L3 in ethanol solvent. Quantum chemical calculations establish the relationship between corrosion inhibition and molecular reactivity descriptors. Molecular electrostatic potential stimulations identify optimal reactive sites for electrophilic and nucleophilic attacks. Aromaticity indexes analyses align with structural parameters, confirming robust electronic delocalization in (4,4,5-trifluoro-2,5-diaryl-4,5–thiazoline). Our exploration extends to pharmacokinetic predictions, evaluating absorption, distribution, metabolism and excretion properties. In silico drug similarity predictions are promising. Petra/Osiris/Molinspiration results indicate antifungal pharmacophore sites. Molecular docking assesses anticancer activity, suggesting that the binding energy of complexes formed with Human HER2 (erbb2) receptors follows the order: 4,5-difluorothiazoline (–8.6 kcal/mol) < 4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline (–9.3 kcal/mol) < 4,5,5-trifluoro-4,5-thiazoline (–10.3 kcal/mol). Conventional hydrogen bonds and hydrophobic interactions between HER2, the second and the third molecules confirm the stability, proposing HER2-(4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline) and HER2-(4,5,5-trifluoro-4,5-thiazoline) as potential candidates for anticancer drug development. Strong correlations exist between experimental and theoretical anticancer activity calculations. The powerful anti-corrosion activity of 4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline and the good anticancer activity of 4,4,5-trifluoro-2,5-diaryl-4,5-thiazoline and 4,5,5-trifluoro-4,5-thiazoline could be assigned to the important role of the two fluorine atoms at position 4.