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<p>This work is devoted to the semisynthesis of 4-allyl-2-methoxyphenyl-4-nitrobenzenesulfonate <b>3</b> from naturally occurring eugenol. The structure of the titled compound is established using IR, (<sup>1</sup>H and <sup>13</sup>C) NMR, and mass spectrometry. Single crystal X-ray diffraction is used to corroborate the structure of the compound <b>3</b>. Crystallographic study shows that compound <b>3</b> crystallizes in the monoclinic system with <i>P</i>2<sub>1</sub><i>/n</i> as the space group. DFT studies are carried out to calculate HOMO and LUMO energies. ADMET properties, Molecular docking and dynamic simulation studies are also performed towards the SARS-CoV-2 protein.</p> Graphical Abstract <p></p>

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Crystallographic and Computational Studies of Semisynthesized 4-Allyl-2-Methoxyphenyl-4-Nitrobenzenesulfonate

  • 期刊论文

  • 发表日期：

    2025年3月22日

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  • Ayoub Ouaddi,
  • Meriem Khedraoui,
  • Bouchra Es-Sounni,
  • Samir Chtita,
  • Jean-Claude Daran,
  • Ahmed Benharref,
  • Moha Berraho,
  • Lahcen El Ammari,
  • Rabiaa Fdil,
  • Mohamed Bakhouch

摘要

This work is devoted to the semisynthesis of 4-allyl-2-methoxyphenyl-4-nitrobenzenesulfonate 3 from naturally occurring eugenol. The structure of the titled compound is established using IR, (1H and 13C) NMR, and mass spectrometry. Single crystal X-ray diffraction is used to corroborate the structure of the compound 3. Crystallographic study shows that compound 3 crystallizes in the monoclinic system with P21/n as the space group. DFT studies are carried out to calculate HOMO and LUMO energies. ADMET properties, Molecular docking and dynamic simulation studies are also performed towards the SARS-CoV-2 protein.

Graphical Abstract