Exploring the Therapeutic Potential of Plectranthus amboinicus: LC-MS Profiling and Molecular Docking Insights

Introduction: Plectranthus amboinicus is noted for its diverse phytochemical profile, which includes various semi-polar compounds and significant secondary metabolites. These compounds may offer therapeutic benefits for diabetes management. Objectives: This study investigates the anti-diabetic potential of phytoconstituents from Plectranthus amboinicus by utilizing both Liquid Chromatography-Mass Spectrometry (LC-MS) and molecular docking techniques. Materials and Methods: The study employed LC-MS to identify and analyze the phytoconstituents in Plectranthus amboinicus, providing detailed separation and detection of its bioactive compounds. Molecular docking simulations were conducted to evaluate how these phytoconstituents interact with diabetes-related target proteins, specifically alpha-amylase and alpha-glucosidase. The docking process involved 2 main steps: pose prediction to determine the ligand’s conformation and positioning and scoring to assess binding affinity. Results: LC-MS analysis identified several key bioactive compounds in Plectranthus amboinicus. Molecular docking studies showed that these compounds interact specifically with alpha-amylase and alpha-glucosidase, indicating potential effectiveness in inhibiting these enzymes. Conclusion: The integration of LC-MS and molecular docking provides a robust methodology for discovering and characterizing potential anti-diabetic agents in Plectranthus amboinicus. The present investigation involves the LC-MS analysis and in silico study that aims to investigate the interaction between alpha-amylase, alpha-glucosidase, and the compounds (ligands) derived from Coleus amboinicus. This study underscores the therapeutic potential of its phytoconstituents and highlights the importance of combining analytical and computational approaches in the development of new diabetes treatments.