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<p>Cognitive disorders, such as Alzheimer’s disease and Parkinson’s disease, are a growing global health concern with limited effective treatments. Traditional medicine has increasingly gained attention for its therapeutic potential, particularly in neuroprotection, with <i>Toddalia asiatica</i> being a promising candidate for cognitive enhancement. This study explores the nootropic potential of <i>T. asiatica</i> using an integrated approach combining network pharmacology, molecular docking, molecular dynamics (MD) simulations, and post-MD energy calculation. Phytoconstituents from <i>T. asiatica</i> were identified and ADMET screening, with 17 bioactive compounds selected for further analysis. Molecular targets were predicted, revealing 47 overlapping targets between <i>T. asiatica</i> compounds and nootropic-related genes. Network analysis highlighted key targets such as MAPK1 and PTGS2 crucial in neuroprotection and cognition. Docking simulations demonstrated that several <i>T. asiatica</i> compounds bind MAPK1 and PTGS2 with favorable affinities. 8-Hydroxybergapten showed a moderate affinity for MAPK1 (− 6.7&#xa0;kcal/mol, weaker than the co-crystal ligand at − 9.6&#xa0;kcal/mol) but a stronger binding score for PTGS2 (− 8.5&#xa0;kcal/mol), exceeding the co-crystal ligand (− 6.9&#xa0;kcal/mol). MD simulations confirmed the stability of the complex formed by 8-Hydroxybergapten and PTGS2, with favorable binding energies. This study suggests that <i>T. asiatica</i> compounds may offer significant neuroprotective effects, making them viable candidates for developing cognitive-enhancing therapeutics.</p>

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Integrated network pharmacology, docking, MD simulations, and post-MD energy calculation revealed the nootropic effect of Toddalia asiatica

  • 期刊论文

  • 发表日期：

    2025年10月17日

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  • Asma Begum,
  • Sathiya Ramu,
  • Lakshmi M. Sundar,
  • Pinkey Rawal,
  • Petricia Regina Irene,
  • Sadik Shaik,
  • Bincy Raj

摘要

Cognitive disorders, such as Alzheimer’s disease and Parkinson’s disease, are a growing global health concern with limited effective treatments. Traditional medicine has increasingly gained attention for its therapeutic potential, particularly in neuroprotection, with Toddalia asiatica being a promising candidate for cognitive enhancement. This study explores the nootropic potential of T. asiatica using an integrated approach combining network pharmacology, molecular docking, molecular dynamics (MD) simulations, and post-MD energy calculation. Phytoconstituents from T. asiatica were identified and ADMET screening, with 17 bioactive compounds selected for further analysis. Molecular targets were predicted, revealing 47 overlapping targets between T. asiatica compounds and nootropic-related genes. Network analysis highlighted key targets such as MAPK1 and PTGS2 crucial in neuroprotection and cognition. Docking simulations demonstrated that several T. asiatica compounds bind MAPK1 and PTGS2 with favorable affinities. 8-Hydroxybergapten showed a moderate affinity for MAPK1 (− 6.7 kcal/mol, weaker than the co-crystal ligand at − 9.6 kcal/mol) but a stronger binding score for PTGS2 (− 8.5 kcal/mol), exceeding the co-crystal ligand (− 6.9 kcal/mol). MD simulations confirmed the stability of the complex formed by 8-Hydroxybergapten and PTGS2, with favorable binding energies. This study suggests that T. asiatica compounds may offer significant neuroprotective effects, making them viable candidates for developing cognitive-enhancing therapeutics.