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

ABSTRACT

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.

KEYWORDS

• Alpha-amylase
• Alpha-glucosidase
• Diabetes
• Drug Discovery
• LC-MS
• Molecular Docking
• Phytoconstituents
• Plectranthus amboinicus

Showing references and in-text citations exactly as published.

• DOI10.5530/pres.20251961Copy

RELATED ARTICLES

Matched on section and article type within this issue of PR.

• Article · VOLUME 17, ISSUE 2Standardization and GC-MS Analysis of Phytochemicals in Coccinia indica (Wight and Arn.) FruitsShadab Alam, Mohammad Irfan Khan, Aleza Rizvi, Badruddeen, Juber Akhtar, Mohammad Ahmad, Mohammad Dabeer Ahmad · pp. 507–518Original ArticleSame type: Article
• Article · VOLUME 17, ISSUE 2Phyto-Analytical Studies and in vitro Wound Healing Activity of Synedrella nodiflora (L.) Gaertn Leaf ExtractJoshna Koodathil, Lathika Ramadass, Sindhu Jayachandran, Jaganath Sekar · pp. 519–531Original ArticleSame type: Article
• Article · VOLUME 17, ISSUE 2Syringic Acid Ameliorates Bleomycin Induced Pulmonary Inflammation and Fibrosis in Rats via Maintenance of Endogenous Antioxidants and Downregulation of Pro-Inflammatory MarkersBhupatiraju VS Lakshmi, Krupa Varam Bethala · pp. 532–542Original ArticleSame type: Article
• Article · VOLUME 17, ISSUE 2An Evaluation of the Oral Toxicity of Shwaskas Chintamani Rasa in Wistar Rats for 90-Days Repeated AdministrationMahalaxmi Mohan, Shubhangi Hemraj Pawar, Sanskruti Sanjay Kashmire, Shishir Purushottam Pande, Rajshree Abhay Kulkarni, Abhay Narayan Kulkarni · pp. 543–551Original ArticleSame type: Article