IN SILICO STUDY OF ANTIDIABETIC ACTIVITY AND TOXICITY OF TRANS-ANETHOLE, FENCHONE, AND ESTRAGOLE

  • Ni Made Pitri Susanti Farmasi, Universitas Udayana
  • Luh Putu Mirah Kusuma Dewi Study Program of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Badung, Indonesia
  • I Gede Rheza Wisnu Bhadreswara Study Program of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Udayana, Badung-Indonesia
DOI: https://doi.org/10.24843/JPSA.2024.v06.i01.p05

Abstract

Background: An unhealthy lifestyle characterized by consuming foods with a high glycemic index can increase blood sugar levels significantly. Diabetes mellitus therapy using antidiabetic drugs in patients aims to help control blood sugar levels. Objective: This study aims to determine the affinity and interaction models of trans-anethole, fenchone, and estragole as test compounds against the target proteins pancreatic ?-amylase and dipeptidyl peptidase-4 (DPP-4) enzyme, as well as in silico toxicity prediction of the test compounds. Methods: This study used AutoDock 4.2 as a molecular docking method to evaluate the affinity and interaction models of the test compounds against the target proteins pancreatic ?-amylase (PDB ID: 2QV4) and DPP-4 (PDB ID: 3W2T) as a potential antidiabetic agent. In addition, the toxicity of these compounds was predicted using the Toxtree program with Cramer Rules, Benigni/Bossa, Verhaar Sceme, and Kroes TTC parameters. Results: The results showed that the test compounds had binding energies that showed their affinity to the target protein. The trans-anethole did not show any structural features indicating potential toxicity. Fenchone has the class III category for the Cramer Rules parameters, and estragole has a structural alert for genotoxic carcinogenicity based on the Benigni/Bossa Rulebase parameter. Conclusion: Trans-anethole, fenchone, and estragole have been observed to exhibit antidiabetic potential through their interactions with the pancreatic proteins ?-amylase and dipeptidyl peptidase-4 (DPP-4) enzyme, although their effectiveness is not as high as that of the native ligands. Additionally, further toxicity testing is required for the three compounds.


Keywords:  Trans-anethole, Fenchone, Estragole, Molecular Docking, Antidiabetic

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Published
2024-06-17
How to Cite
SUSANTI, Ni Made Pitri; DEWI, Luh Putu Mirah Kusuma; BHADRESWARA, I Gede Rheza Wisnu. IN SILICO STUDY OF ANTIDIABETIC ACTIVITY AND TOXICITY OF TRANS-ANETHOLE, FENCHONE, AND ESTRAGOLE. Journal Pharmaceutical Science and Application, [S.l.], v. 6, n. 1, p. 40-48, june 2024. ISSN 2301-7708. Available at: <https://ojs.unud.ac.id/index.php/jpsa/article/view/115494>. Date accessed: 21 nov. 2024. doi: https://doi.org/10.24843/JPSA.2024.v06.i01.p05.
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Vol 6 No 1 (2024): Journal Pharmaceutical Science and Application
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Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.