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Aim <p>The present study aims to enhance the blood–brain barrier (BBB) permeability and neuroprotective efficacy of <i>Centella asiatica</i> (L.) extract by developing a phytosomal delivery system and evaluating its antioxidant, anti-inflammatory, and Fyn tyrosine kinase inhibitory potential through in vitro and in silico approaches.</p> Materials and methods <p>Microscopic authentication of <i>Centella asiatica</i> leaf lamina and petiole was followed by ethanolic extraction. A phytosomal formulation of the extract was prepared using dihydrofuran and soya lecithin (1:1) through rotary evaporation, hydration, sonication, and lyophilization. The formulation was characterized using UV-Vis spectroscopy, particle size analysis, X-ray diffraction (XRD), differential scanning calorimetry (DSC), and HPTLC. In vitro antioxidant activity was assessed by ABTS assay, while anti-inflammatory activity was evaluated using the BSA protein denaturation method. In silico analysis, molecular docking of four major <i>Centella asiatica</i> triterpenoids (Asiatic acid, madecassic acid, asiaticoside and madecassoside) retrieved from database was performed against Fyn tyrosine kinase (PDB ID: 2DQ7) using AutoDock Vina to assess binding affinity and molecular interactions.</p> Results <p>The optimized phytosomal formulation exhibited a mean particle size of 172 ± 6 nm with a low polydispersity index, improved crystallinity and thermal behaviour. It showed significantly enhanced antioxidant and anti-inflammatory activities compared to the crude extract. Molecular docking revealed strong binding affinity of all four triterpenoids toward the ATP-binding pocket of Fyn tyrosine kinase, with asiaticoside showing the highest binding energy (− 9.1 kcal/mol), forming stable hydrogen bonding with catalytic residues including Lys299, Asp404, and Tyr421.</p> Conclusion <p>Phytosomal encapsulation of <i>Centella asiatica</i> extract significantly improved their biopharmaceutical profile, while in silico evaluation supported the potential of its triterpenoid compound to interact with Fyn tyrosine kinase, a critical mediator in tau pathology and neuroinflammation. This integrated in silico-experimental approach highlights the promise of <i>Centella asiatica</i> phytosomes in enhancing BBB permeability and neuroprotective efficacy of plant-derived compounds in the management of neurodegenerative disorders.</p>

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Integrated In-silico and Experimental investigation of Centella asiatica (L.) Extract-Based Phytosomal Formulation Targeting FYN Kinase for Neuroprotective, Anti-Inflammatory and Antioxidant Potential

  • 期刊论文

  • 发表日期：

    2026年2月28日

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  • Renuka Ekka,
  • Kavita Naik,
  • Siddharth Singh Chandel,
  • Bharti Ahirwar

摘要

Aim

The present study aims to enhance the blood–brain barrier (BBB) permeability and neuroprotective efficacy of Centella asiatica (L.) extract by developing a phytosomal delivery system and evaluating its antioxidant, anti-inflammatory, and Fyn tyrosine kinase inhibitory potential through in vitro and in silico approaches.

Materials and methods

Microscopic authentication of Centella asiatica leaf lamina and petiole was followed by ethanolic extraction. A phytosomal formulation of the extract was prepared using dihydrofuran and soya lecithin (1:1) through rotary evaporation, hydration, sonication, and lyophilization. The formulation was characterized using UV-Vis spectroscopy, particle size analysis, X-ray diffraction (XRD), differential scanning calorimetry (DSC), and HPTLC. In vitro antioxidant activity was assessed by ABTS assay, while anti-inflammatory activity was evaluated using the BSA protein denaturation method. In silico analysis, molecular docking of four major Centella asiatica triterpenoids (Asiatic acid, madecassic acid, asiaticoside and madecassoside) retrieved from database was performed against Fyn tyrosine kinase (PDB ID: 2DQ7) using AutoDock Vina to assess binding affinity and molecular interactions.

Results

The optimized phytosomal formulation exhibited a mean particle size of 172 ± 6 nm with a low polydispersity index, improved crystallinity and thermal behaviour. It showed significantly enhanced antioxidant and anti-inflammatory activities compared to the crude extract. Molecular docking revealed strong binding affinity of all four triterpenoids toward the ATP-binding pocket of Fyn tyrosine kinase, with asiaticoside showing the highest binding energy (− 9.1 kcal/mol), forming stable hydrogen bonding with catalytic residues including Lys299, Asp404, and Tyr421.

Conclusion

Phytosomal encapsulation of Centella asiatica extract significantly improved their biopharmaceutical profile, while in silico evaluation supported the potential of its triterpenoid compound to interact with Fyn tyrosine kinase, a critical mediator in tau pathology and neuroinflammation. This integrated in silico-experimental approach highlights the promise of Centella asiatica phytosomes in enhancing BBB permeability and neuroprotective efficacy of plant-derived compounds in the management of neurodegenerative disorders.