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<p>Naphthyl Thiourea based derivative N-(ethylcaramothbioyl)-1-naphthamide (<b>NA-MT</b>) was synthesized by freshly prepared 1-naphthoyl isothiocyanate with ethyl amine to afford the products (<b>NA-MT</b>) high purity and characterized via spectroscopic techniques including FTIR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, elemental and HRMS analysis and single crystal X-ray diffraction. In-vitro analysis showed that the compound (<b>NA-MT)</b> possesses potent inhibitory effect with IC<sub>50</sub> = 9.875 ± 0.05 surpassing its reference inhibitor L-phenyl alanine (IC<sub>50</sub> = 80.2 ± 1.1) against cIAP. Additionally, the synthesized derivative (<b>NA-MT</b>) underwent an in-depth analysis of its electronic properties and reactivity using Density Functional Theory (DFT) calculations. Evaluations using SwissADME revealed the compound <b>(NA-MT)</b> possess acceptable physicochemical attributes, such as solubility and drug-likeness. Molecular docking studies demonstrated the compound (<b>NA-MT</b>) exhibit strong binding affinities to cIAP, which were further validated via Molecular Dynamics (MD) simulations. These integrated experimental and computational tools highlight the potential therapeutic uses of the synthesized compound, and pave the way for the development of novel pharmacologically active Alkaline phosphatase inhibitors with diverse applications.</p> Graphical abstract <p></p>

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Efficient synthesis of N-(ethylcarbamothioyl)-1-naphthamide: X-ray structure, Hirshfeld surface analysis, DFTs, and molecular modelling investigations as selective inhibitor of alkaline phosphatase

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年7月2日

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  • Pervaiz Ali Channar,
  • Mohammad Y. Alshahrani,
  • Aamer Saeed,
  • Syeda Abida Ejaz,
  • Hafiz Muhammad Attaullah,
  • Sajid Ali Channar,
  • Sher Qadir,
  • Qamar Abbas,
  • Ulrich Flörke,
  • Tuncer Hökelek

摘要

Naphthyl Thiourea based derivative N-(ethylcaramothbioyl)-1-naphthamide (NA-MT) was synthesized by freshly prepared 1-naphthoyl isothiocyanate with ethyl amine to afford the products (NA-MT) high purity and characterized via spectroscopic techniques including FTIR, 1H-NMR, 13C-NMR, elemental and HRMS analysis and single crystal X-ray diffraction. In-vitro analysis showed that the compound (NA-MT) possesses potent inhibitory effect with IC50 = 9.875 ± 0.05 surpassing its reference inhibitor L-phenyl alanine (IC50 = 80.2 ± 1.1) against cIAP. Additionally, the synthesized derivative (NA-MT) underwent an in-depth analysis of its electronic properties and reactivity using Density Functional Theory (DFT) calculations. Evaluations using SwissADME revealed the compound (NA-MT) possess acceptable physicochemical attributes, such as solubility and drug-likeness. Molecular docking studies demonstrated the compound (NA-MT) exhibit strong binding affinities to cIAP, which were further validated via Molecular Dynamics (MD) simulations. These integrated experimental and computational tools highlight the potential therapeutic uses of the synthesized compound, and pave the way for the development of novel pharmacologically active Alkaline phosphatase inhibitors with diverse applications.

Graphical abstract