In silico assessment of wound healing activity of phytochemicals from methanolic extract of Plectranthus amboinicus (Lour.) Spreng

Background: Evaluating the wound healing potential of ligands present in a crude extract through molecular docking studies targeting TNF-α, IL-1β, and TGF-β1 is highly informative. TNF-α and IL-1β are key pro-inflammatory cytokines involved in the inflammatory phase of wound healing, whereas TGF-β1 plays a crucial role in tissue regeneration and remodelling. By assessing the binding affinity and interactions of the extract's phytochemicals with these proteins, valuable insights into the extract's potential anti-inflammatory and regenerative effects can be gained. This approach facilitates a targeted evaluation of the extract's capacity to modulate critical pathways in wound healing, thereby providing essential information for developing effective therapeutic agents. Aims and Objectives: Molecular docking studies on phytochemicals derived from the methanolic extract of Plectranthus amboinicus targeting TNF-α, IL-1β, and TGF-β1 provide insights into the potential wound healing efficacy of the Plectranthus amboinicus leaf extract, as reflected by the obtained docking scores. Materials and Methods: Chemical profiling of the methanolic leaf extract of Plectranthus amboinicus was conducted using GC-MS. In silico molecular docking studies with AutoDock4 were employed to evaluate the binding of these phytoconstituents to the active sites of three proteins associated with wound healing: TNF-α, TGF-β1, and IL-1β. Additionally, the pharmacokinetic properties of the active compounds were further assessed using the admetSAR software. Results and Conclusion: Of the compounds identified by GC-MS analysis, 13 exhibited promising binding scores, indicating a hopeful wound healing potential for the plant. AdmetSAR predictions further suggested that these phytoconstituents possess favourable absorption, distribution, and metabolism profiles, with low toxicity. Collectively, these findings suggest that the methanolic leaf extract of Plectranthus amboinicus holds significant wound healing activity.