Scholarlink

Abstract <p>A β-diketone (1,3-benzoylcamphor) compound, derived from (1R)-(+)-camphor and methyl-benzoate, was synthesized under mild conditions and characterized by spectroscopic and single-crystal X-ray diffraction technics. The main conformational difference between the molecules is in the orientation of the plane of the benzyl rings with respect to the camphor fragment. The molecule crystallizes in the orthorhombic <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> space group with one molecule in the asymmetric unit. The β-diketone molecules are interconnected to one another by C–H···π and O–H···C bonding. The Hirshfeld surface analysis reveals that the primary contributors to crystal packing are H–H interactions (67.2%), followed by H–C (17.5%) and H–O (15.3%) interactions. Also, we investigated the structure, vibrational properties, and electronic transitions of the ligand through DFT and TD-DFT methods. The findings indicate a strong correlation between the geometric parameters and the simulated UV/Vis absorption spectrum with experimental results. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging assay was used to assessed the antioxidant activity of the β-diketone. The molecular docking modelling is used to examine the interactions between the β-diketone and the major proteases of the SARS-CoV-2 virus (PDB ID: 6LU7). When compared to the recommended medication, chloroquine, the β-diketone showed a greater estimated free binding energy. These findings have the potential to facilitate the development and testing as new therapies for SARS-CoV-2, thereby enhancing the ability to combat the virus more effectively.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Insights into β-Diketone: A Multi-Faceted Study from Crystal Structure to Molecular Docking and Antioxidant Potential

  • 期刊论文

  • 发表日期：

    2025年8月3日

查看全文
  • Sabrina Bendia,
  • Kamel Ouari,
  • Souad Dekar,
  • Moufida Merzougui,
  • Wafa Benabid,
  • Riadh Bourzami

摘要

Abstract

A β-diketone (1,3-benzoylcamphor) compound, derived from (1R)-(+)-camphor and methyl-benzoate, was synthesized under mild conditions and characterized by spectroscopic and single-crystal X-ray diffraction technics. The main conformational difference between the molecules is in the orientation of the plane of the benzyl rings with respect to the camphor fragment. The molecule crystallizes in the orthorhombic P212121 space group with one molecule in the asymmetric unit. The β-diketone molecules are interconnected to one another by C–H···π and O–H···C bonding. The Hirshfeld surface analysis reveals that the primary contributors to crystal packing are H–H interactions (67.2%), followed by H–C (17.5%) and H–O (15.3%) interactions. Also, we investigated the structure, vibrational properties, and electronic transitions of the ligand through DFT and TD-DFT methods. The findings indicate a strong correlation between the geometric parameters and the simulated UV/Vis absorption spectrum with experimental results. The 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging assay was used to assessed the antioxidant activity of the β-diketone. The molecular docking modelling is used to examine the interactions between the β-diketone and the major proteases of the SARS-CoV-2 virus (PDB ID: 6LU7). When compared to the recommended medication, chloroquine, the β-diketone showed a greater estimated free binding energy. These findings have the potential to facilitate the development and testing as new therapies for SARS-CoV-2, thereby enhancing the ability to combat the virus more effectively.