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

1, 1★★ Corresponding author

  1. 1Department of Pharmacology, Sri Adichunchanagiri College of Pharmacy, Adichunchanagiri University, BG Nagara, Karnataka, INDIA.

CORRESPONDENCE

DR Bharathi

Department of Pharmacology, Sri Adichunchanagiri College of Pharmacy, Adichunchanagiri University, BG Nagara, Karnataka, INDIA.

rambha.eesh@gmail.com

Received: 30-09-2024; Accepted: 22-01-2025.

Volume 17, Issue 2 · pp. 552-561 · 2025 · DOI: 10.5530/pres.20251961

ABSTRACT

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. 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. 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. 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. 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.

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    Shaeena, M., & Bharathi, D. (2025). Exploring the Therapeutic Potential of Plectranthus amboinicus: LC-MS Profiling and Molecular Docking Insights. Pharmacognosy Research, 17(2), 552-561. https://doi.org/10.5530/pres.20251961

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    © 2025 Author(s)

    This is an open access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as the author is credited and the new creations are licensed under the identical terms. CC BY-NC-SA 4.0