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<p><i>Capparis decidua</i> belongs to the Capparidaceae family. It has been discovered that the capparine-type alkaloids identified in <i>C.</i> <i>decidua</i> have substantial chemotaxonomic significance. We conducted the optimization and computer-aided integration of its three powerful analogues capparidisine, codonocarppine, and capparisinine (symbolized as <b>C</b><sub><b>1</b></sub>, <b>C</b><sub><b>2</b></sub>, and <b>C</b><sub><b>3</b></sub>, respectively) because of their extensive pharmacological, phytochemical, biological, and catalytic activities and therapeutic applications. Important quantum descriptive parameters were analyzed with Gaussian 09W package using density functional theory (DFT), utilizing data from the PubChem database. The compounds were optimized through B3LYP function having 6-311G(d, p) as basis set. Frontier molecular orbitals (FMOs) and MEP analysis were carried out to determine how molecules interact with various species such as drug–receptor interaction. Mulliken atomic charge, natural population analysis (NPA), and Fukui functions of the optimized compounds were also obtained by using DFT methods for probing electron-poor, electron-rich, and reactive sites, stabilization energy (E2), and conjugative interaction in the molecular system. Milliken charges reveal pronounced polarization (O2: − 0.5688 e; C20: + 0.6624 e), aligning with hydrogen-bonding capacity. Optimized compounds were further characterized by using Gauss View 5.0.8 and Gaussian 09W. For spectroscopic studies, NMR, UV, and IR were investigated by comparing both theoretical and experimentally derived values. For UV–visible experimental and theoretical analyses, <b>C</b><sub><b>2</b></sub> showed deviation for λ<sub>max</sub>, while the remaining compounds have matching λ<sub>max</sub> values. FT-IR assignments were made by using VEDA4xx software. FT-IR analysis also correlated for both experimental and theoretical frequency distribution values. In case of GIAO approach δ values verification, it was observed that calculated <sup>13</sup>C chemical shift values show strong agreement with experimental values by exhibiting downfield shifts (C32: 164.53&#xa0;ppm exp, 167.15&#xa0;ppm calc), confirming their electronic environments, while <sup>1</sup>H chemical shift values showed some discrepancies for all the three titled compounds.</p>

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Spectral characterization of Capparis decidua for their constituent capparine-type alkaloids: a new approach to identify their molecular structure by using experimental and theoretical spectral analysis

  • 期刊论文

  • 发表日期：

    2025年10月3日

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  • Wajeeha Khalid,
  • Jallat Khan,
  • Nusrat Shafiq,
  • Uzma Arshad,
  • Ahmad Raza Shafiq

摘要

Capparis decidua belongs to the Capparidaceae family. It has been discovered that the capparine-type alkaloids identified in C. decidua have substantial chemotaxonomic significance. We conducted the optimization and computer-aided integration of its three powerful analogues capparidisine, codonocarppine, and capparisinine (symbolized as C1, C2, and C3, respectively) because of their extensive pharmacological, phytochemical, biological, and catalytic activities and therapeutic applications. Important quantum descriptive parameters were analyzed with Gaussian 09W package using density functional theory (DFT), utilizing data from the PubChem database. The compounds were optimized through B3LYP function having 6-311G(d, p) as basis set. Frontier molecular orbitals (FMOs) and MEP analysis were carried out to determine how molecules interact with various species such as drug–receptor interaction. Mulliken atomic charge, natural population analysis (NPA), and Fukui functions of the optimized compounds were also obtained by using DFT methods for probing electron-poor, electron-rich, and reactive sites, stabilization energy (E2), and conjugative interaction in the molecular system. Milliken charges reveal pronounced polarization (O2: − 0.5688 e; C20: + 0.6624 e), aligning with hydrogen-bonding capacity. Optimized compounds were further characterized by using Gauss View 5.0.8 and Gaussian 09W. For spectroscopic studies, NMR, UV, and IR were investigated by comparing both theoretical and experimentally derived values. For UV–visible experimental and theoretical analyses, C2 showed deviation for λmax, while the remaining compounds have matching λmax values. FT-IR assignments were made by using VEDA4xx software. FT-IR analysis also correlated for both experimental and theoretical frequency distribution values. In case of GIAO approach δ values verification, it was observed that calculated 13C chemical shift values show strong agreement with experimental values by exhibiting downfield shifts (C32: 164.53 ppm exp, 167.15 ppm calc), confirming their electronic environments, while 1H chemical shift values showed some discrepancies for all the three titled compounds.