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The docking investigation is conducted on five plant based substances which shall produce useful lead molecules in asthma medication. Crystal structure of target enzyme (PDE4) was obtained from the RCSB Protein Database, whereas that of phytochemical molecules (Apigenin, Betain, Stachydrine, Trigonelline and Anthraquinone) were obtained from the Pub chem database. Using a molecular modeling software programme called Auto-Dock Tools, the successful molecules were used to dock to the active regions of enzymes. Our findings show that Apigenin and Anthraquinone which are both natural components of the fruits Senna occidentalis (S. occidentalis) performed exceptionally well in the docking research, having low binding energies of −5.84 and −5.23 kcal/mol, respectively. This suggests their potential application for the asthma-inhibiting molecular interactions. Furthermore EDXRF technique is used to estimate the 13 elements and their concentrations in S. occidentalis fruits. The presence of K, Fe, Mn, Cu, Zn and Se indicates their promising role in the administration and management of asthma.

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Molecular Docking and Trace Elements Analysis in Senna occidentalis, an Anti-asthmatic Medicinal Herb

  • 会议论文

  • 发表日期：

    2025年

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  • S. Jyothsna,
  • T. Lavanya,
  • D. Sammaiah,
  • Mamidala Estari,
  • Joel K. Joseph,
  • S. Suneetha,
  • Kopula Naresh,
  • Kuppusamy Thangaraju

摘要

The docking investigation is conducted on five plant based substances which shall produce useful lead molecules in asthma medication. Crystal structure of target enzyme (PDE4) was obtained from the RCSB Protein Database, whereas that of phytochemical molecules (Apigenin, Betain, Stachydrine, Trigonelline and Anthraquinone) were obtained from the Pub chem database. Using a molecular modeling software programme called Auto-Dock Tools, the successful molecules were used to dock to the active regions of enzymes. Our findings show that Apigenin and Anthraquinone which are both natural components of the fruits Senna occidentalis (S. occidentalis) performed exceptionally well in the docking research, having low binding energies of −5.84 and −5.23 kcal/mol, respectively. This suggests their potential application for the asthma-inhibiting molecular interactions. Furthermore EDXRF technique is used to estimate the 13 elements and their concentrations in S. occidentalis fruits. The presence of K, Fe, Mn, Cu, Zn and Se indicates their promising role in the administration and management of asthma.