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<p>The crystal structure and noncovalent interaction profile of 1,3-dioxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>c</i>]quinoline 5-oxide were investigated by single-crystal X-ray diffraction and computational methods. The compound crystallizes in the triclinic space group <i>P</i>-1 with two independent molecules in the asymmetric unit. Hirshfeld surface analysis and 2D fingerprint plots highlight the dominance of C–H···O, π–π stacking, and charge-assisted C–H···O⁻ interactions in the supramolecular assembly. CLP-PIXEL and generalized Kohn–Sham energy decomposition analysis (GKS-EDA) show that dispersion and electrostatic are the primary stabilizing forces, with excellent correlation (<i>R</i>²=0.986) between both methods. Topological analysis (QTAIM) confirms the closed-shell nature of the dominant contacts, including short H···H, C–H···O = C, and C = O···π interactions. The supramolecular organization is further characterized by columnar arrangements sustained through alternating dimeric motifs. Molecular docking indicates favourable binding of the title compound within the caspase-3 active site, mediated by hydrogen bonds, hydrophobic interactions, and π- π stacking with critical residues. Quantum chemical descriptors were computed and correlated with the predicted caspase-3 inhibition potential.</p>

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Crystal structure and computational analysis of 1,3-dioxo-2-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinoline 5-oxide, a caspase-3 inhibitor

  • 期刊论文

  • 发表日期：

    2025年11月7日

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  • Subbiah Thamotharan,
  • Subramaniyan Prasanna Kumari,
  • Subramaniapillai Selva Ganesan,
  • Olivier Blacque,
  • Perumal Venkatesan,
  • M. Judith Percino

摘要

The crystal structure and noncovalent interaction profile of 1,3-dioxo-2-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]quinoline 5-oxide were investigated by single-crystal X-ray diffraction and computational methods. The compound crystallizes in the triclinic space group P-1 with two independent molecules in the asymmetric unit. Hirshfeld surface analysis and 2D fingerprint plots highlight the dominance of C–H···O, π–π stacking, and charge-assisted C–H···O⁻ interactions in the supramolecular assembly. CLP-PIXEL and generalized Kohn–Sham energy decomposition analysis (GKS-EDA) show that dispersion and electrostatic are the primary stabilizing forces, with excellent correlation (R²=0.986) between both methods. Topological analysis (QTAIM) confirms the closed-shell nature of the dominant contacts, including short H···H, C–H···O = C, and C = O···π interactions. The supramolecular organization is further characterized by columnar arrangements sustained through alternating dimeric motifs. Molecular docking indicates favourable binding of the title compound within the caspase-3 active site, mediated by hydrogen bonds, hydrophobic interactions, and π- π stacking with critical residues. Quantum chemical descriptors were computed and correlated with the predicted caspase-3 inhibition potential.