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Luh Putu Mirah Kusuma Dewi
Study Program of Pharmacy, Faculty of Mathematics and Natural Science, Udayana University, Badung, Indonesia
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Public Health Social Sciences Other

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IN SILICO STUDY OF ANTIDIABETIC ACTIVITY AND TOXICITY OF TRANS-ANETHOLE, FENCHONE, AND ESTRAGOLE Ni Made Pitri Susanti; Luh Putu Mirah Kusuma Dewi; I Gede Rheza Wisnu Bhadreswara
Journal Pharmaceutical Science and Application Vol. 6 No. 1 (2024): Journal Pharmaceutical Science and Application (JPSA)
Publisher : Pharmacy Department, Math and Sciences Faculty, Udayana Univerity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 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 α-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 α-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 α-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
Co-Authors I Gede Rheza Wisnu Bhadreswara Ni Made Pitri Susanti