PD510 - DETERMINATION OF ANTIDIABETIC MECHANISMS OF SOME TRADITIONAL PLANTS IN TÜRKIYE USING IN SILICO METHODS AND THEIR POTENTIAL USE AS FOOD COMPONENTS

PD510

DETERMINATION OF ANTIDIABETIC MECHANISMS OF SOME TRADITIONAL PLANTS IN TÜRKIYE USING IN SILICO METHODS AND THEIR POTENTIAL USE AS FOOD COMPONENTS

L. Z. Bakkal¹, A. Ece², S. Kahraman¹, E. Ertal Akgoz¹, F. Celik¹, S. Turkoglu^1,*

¹Nutrition and Dietetics, ²Medical School, Biruni University, Istanbul, Türkiye

Rationale: Diabetes mellitus caused by impaired insulin secretion and action, leading to long-term organ damage. Due to the cost and side effects of conventional drugs, plant-derived bioactive compounds offer safer and more economical alternatives. This study evaluates the antidiabetic effects of traditionally used plants in Türkiye using in silico methods.

Methods: Approximately 100 antidiabetic plants used in Türkiye were identified, and 374 bioactive compounds were analyzed against 10 diabetes-related enzymes using molecular docking. Ligands were prepared and optimized with Schrödinger tools, docking was performed with Glide modules, and validation was done via RMSD calculations. ADMET (absorption, distribution, metabolism, excretion, and toxicity) parameters were evaluated using QikProp.

Results: The compounds that showed the best binding affinities to α-glucosidase and aldose reductase were identified as Kuwanon C and Eupatolitin, respectively. These compounds demonstrated more negative binding scores compared to the natural ligands of the respective enzymes. Molecular docking analyses indicated strong binding of these compounds to the enzyme active sites. Molecular dynamics simulations of Kuwanon C revealed that the protein reached stability after approximately 125 ns, while the ligand stabilized after 50 ns, as observed in the RMSD diagram.

Conclusion: The antidiabetic effects of Kuwanon C and Eupatolitin are supported by in silico methods. Their strong interactions with target enzymes suggest that they may serve as potential natural agents in diabetes treatment. Based on these findings, plants containing Kuwanon C and Eupatolitin may be utilized in products such as herbal teas, beverages, dietary supplements, energy bars, and diet snacks. Further clinical studies and bioavailability assessments are required to support these results.

Disclosure of Interest: None declared