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<p>In this present study, we have synthesised 7-amino-4-(trifluoromethyl)-2H-chromene-2-one benzamide, and the characterization of the new coumarin derivative was carried out using FTIR, <sup>1</sup>H NMR, and <sup>13</sup>C NMR spectroscopy. The single-crystal X-ray study showed that the molecule crystallizes in the monoclinic crystal system with the space group <i>P</i>2<sub>1</sub>/<i>c</i>. Hirshfeld surface analysis and interaction energies calculations indicate that the intermolecular C–H···O and N–H···O hydrogen bonds play a role in stabilizing the crystal packing through R<sub>2</sub><sup>1</sup>(6) and R<sub>2</sub><sup>1</sup>(7) supramolecular synthons, various electronic properties were evaluated. The density functional theory (B3LYP/6-311+G(d,p)) calculation confirmed an excellent correspondence between the optimized geometry and the crystal structure. Further the optimised structure eclctronic properties via frontier molecular orbital analysis. The results of NBO and QTAIM studies shows the presence of charge transfer and hydrogen bonding interactions. The docking study with respect to the protein 1AE1 proved high binding affinity of 9.9&#xa0;kcal&#xa0;mol⁻<sup>1</sup>. The predictions for ADMET properties demonstrated good oral bioavailability, and the in vitro antibacterial tests showed considerable biological activity against Gram-positive and Gram-negative bacteria.</p> Graphical Abstract <p></p>

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Synthesis, Structural Elucidation and DFT Studies of Novel Coumarin Derivative with Docking, ADMET Analysis and Antibacterial Activities

  • 期刊论文

  • 发表日期：

    2026年8月1日

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  • Kishore N. Gujjar,
  • K. N. Chethan Prathap,
  • D. Hema,
  • A. H. Udaya Kumar,
  • N. K. Lokanath,
  • K. Vinaya,
  • S. A. Narasimha,
  • Hanumanthappa Makari

摘要

In this present study, we have synthesised 7-amino-4-(trifluoromethyl)-2H-chromene-2-one benzamide, and the characterization of the new coumarin derivative was carried out using FTIR, 1H NMR, and 13C NMR spectroscopy. The single-crystal X-ray study showed that the molecule crystallizes in the monoclinic crystal system with the space group P21/c. Hirshfeld surface analysis and interaction energies calculations indicate that the intermolecular C–H···O and N–H···O hydrogen bonds play a role in stabilizing the crystal packing through R21(6) and R21(7) supramolecular synthons, various electronic properties were evaluated. The density functional theory (B3LYP/6-311+G(d,p)) calculation confirmed an excellent correspondence between the optimized geometry and the crystal structure. Further the optimised structure eclctronic properties via frontier molecular orbital analysis. The results of NBO and QTAIM studies shows the presence of charge transfer and hydrogen bonding interactions. The docking study with respect to the protein 1AE1 proved high binding affinity of 9.9 kcal mol⁻1. The predictions for ADMET properties demonstrated good oral bioavailability, and the in vitro antibacterial tests showed considerable biological activity against Gram-positive and Gram-negative bacteria.

Graphical Abstract