Integrated Computational and In-Vitro Approach Elucidates Multitarget Molecular Mechanisms Responsible for the Wound-Healing Activity of Careya Arborea Roxb.
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Abstract
Introduction: Careya arborea Roxb. is a medicinal plant widely employed in traditional systems of medicine for the treatment of wounds and inflammatory conditions. Despite its long-standing ethnopharmacological use, comprehensive scientific validation that integrates pharmacognostic standardization, phytochemical profiling, biological evaluation, and systems-level mechanistic understanding remains limited.
Objective: This study aimed to systematically investigate the wound-healing potential of C. arborea Roxb. bark using an integrated experimental and in silico approach to elucidate its phytochemical composition, biological efficacy, and underlying molecular mechanisms.
Methods: The bark of C. arborea Roxb. was collected, authenticated, shade-dried, and subjected to Soxhlet extraction using methanol. Pharmacognostic evaluation, including macroscopic, microscopic, and ash value analyses, was conducted to establish the identity, purity, and quality of the crude drug. Preliminary phytochemical screening was performed using standard qualitative assays. Network pharmacology analysis was applied to identify bioactive phytoconstituents and their putative wound-healing targets, followed by protein–protein interaction analysis, Gene Ontology, and KEGG pathway enrichment. Molecular docking studies were carried out against TNF-α, IL-6, and COX-2. In vitro anti-inflammatory activity was evaluated using protein denaturation and membrane stabilization assays, while antioxidant potential was assessed by the DPPH radical scavenging method.
Results: The bark extract exhibited a diverse phytochemical profile, including flavonoids, phenolics, tannins, saponins, alkaloids, triterpenoids, and glycosides. Network and enrichment analyses revealed a multitarget mechanism involving inflammatory, oxidative stress, angiogenic, and metabolic pathways. Molecular docking demonstrated strong binding affinities of key phytoconstituents toward inflammatory targets, and in vitro assays confirmed significant, concentration-dependent anti-inflammatory and antioxidant activities.
Conclusion: Overall, the findings provide compelling scientific evidence supporting the wound-healing potential of C. arborea Roxb. bark as a multitarget therapeutic candidate.