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September 5, 2026Biotechnology and Applied BiochemistryOpen Access

Network Pharmacology and Molecular Docking to Elucidate the Anti‐Dermatitic Mechanism of Phytocompounds in Thespesia populnea Flowers

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Authors

PTPoongodi ThangavelKAKandavelmani AngamuthuGSGayathri Devi Sundaramurthy

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Overview

Computational analysis reveals multi-target anti-dermatitic actions in Thespesia populnea flower compounds, highlighting key interactions with GSK3B and ALOX5.

Key Points

  • To investigate the therapeutic potential and molecular mechanisms of phytocompounds from Thespesia populnea flowers against atopic dermatitis using network pharmacology and molecular docking.
  • Extracted 16 floral phytochemicals from the IMPPAT database and identified 226 compound targets via the SEA database.
  • Cross-referenced targets against 1,538 atopic dermatitis-associated targets, identifying 71 shared targets to construct protein-protein interaction networks.
  • Conducted pharmacokinetic screening via SwissADME and performed AutoDock molecular docking on eight selected target-ligand complexes.
  • Identified top hub targets in the atopic dermatitis network, including AKT1, NFKB1, MMP9, STAT3, EGFR, GSK3B, and ALOX5.
  • Demonstrated that beta-sitosterol binding to glycogen synthase kinase-3 beta (GSK3B) achieved the strongest binding energy at -8.3 kcal/mol.
  • Identified GSK3B and arachidonate 5-lipoxygenase (ALOX5) as core therapeutic targets engaged by multiple floral compounds, including kaempferol, lupeol, and quercetin.

Cite This Study

Thangavel et al. (2026) studied this question.

synapsesocial.com/papers/6a9bd4216b95aff0620eb813https://doi.org/10.1002/bab.70203
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