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<p>The present research study explores the comprehensive analysis of novel chalcone derivative <i>(E)-1-(4-nitrophenyl)-3-(quinolin-8-yl)prop-2-en-1-one</i> (<b>F4</b>). The compound <b>F4</b> has been synthesized and characterized by spectroscopic characterizations like <sup>1</sup>H-NMR and <sup>13</sup>C-NMR and single crystal X-ray diffraction study, and its results were compared with the similar compound <i>(E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one</i> <b>(F3)</b>. Single crystal X-ray diffraction study reveals that the compound <b>F4</b> crystallized in the monoclinic crystal system with the space group <i>P2</i><sub><i>1</i></sub><i>/c.</i> The crystal structure exhibits&#xa0;various significant C–H…O and C–H…N intermolecular interactions contributing to the molecular assembly. Hirshfeld surface analysis has been performed to investigate the quantitative aspects of crystal packing attributed to noncovalent interactions. Energy framework analysis was used to explore the molecular architecture in the crystal and to calculate the molecular interaction energies of the compound <b>F4</b>. Density functional theory (DFT) was employed using the B3LYP functional and cc-PVTZ-GD3BJ basis set to explore compound electronic structure and physicochemical properties. Quantum theory of atoms in molecule (QTAIM) and noncovalent interactions (NCI) analysis provided insights into the topology of the compound. In addition, both the molecule satisfies Lipinski’s rule of five and exhibits good pharmacokinetic activities. Molecular docking with the 4O2B protein revealed that a binding score of <b>F4</b> is − 8.8&#xa0;kcal/mol and <b>F3</b> is − 8.6&#xa0;kcal/mol, indicating the potential tubulin action for the chalcone derivative. Furthermore, the binding interaction was investigated using dynamics simulations.</p>

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Unraveling the synthesis, crystal structure, DFT, pharmacophore, and in silico studies of a chalcone derivative: an experimental and theoretical approaches

  • 期刊论文

  • 发表日期：

    2025年8月4日

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  • Karthik V.,
  • Lohith T. N.,
  • Chethan B. S.,
  • Neetha S.,
  • Rajiv Patel.,
  • Kishorkumar Sindogi,
  • Suvrata P. Hegde.,
  • Sridhar M. A.,
  • Lokanath N. K.

摘要

The present research study explores the comprehensive analysis of novel chalcone derivative (E)-1-(4-nitrophenyl)-3-(quinolin-8-yl)prop-2-en-1-one (F4). The compound F4 has been synthesized and characterized by spectroscopic characterizations like 1H-NMR and 13C-NMR and single crystal X-ray diffraction study, and its results were compared with the similar compound (E)-1-(4-Nitrophenyl)-3-phenylprop-2-en-1-one (F3). Single crystal X-ray diffraction study reveals that the compound F4 crystallized in the monoclinic crystal system with the space group P21/c. The crystal structure exhibits various significant C–H…O and C–H…N intermolecular interactions contributing to the molecular assembly. Hirshfeld surface analysis has been performed to investigate the quantitative aspects of crystal packing attributed to noncovalent interactions. Energy framework analysis was used to explore the molecular architecture in the crystal and to calculate the molecular interaction energies of the compound F4. Density functional theory (DFT) was employed using the B3LYP functional and cc-PVTZ-GD3BJ basis set to explore compound electronic structure and physicochemical properties. Quantum theory of atoms in molecule (QTAIM) and noncovalent interactions (NCI) analysis provided insights into the topology of the compound. In addition, both the molecule satisfies Lipinski’s rule of five and exhibits good pharmacokinetic activities. Molecular docking with the 4O2B protein revealed that a binding score of F4 is − 8.8 kcal/mol and F3 is − 8.6 kcal/mol, indicating the potential tubulin action for the chalcone derivative. Furthermore, the binding interaction was investigated using dynamics simulations.