Studi Biotekfarmaka Molecular Docking Viteksin dari Kearifan Lokal Kombucha Bunga Telang (Clitoria ternatea L)sebagai Kandidat Antidiabetes

Abstract

Diabetes mellitus is a chronic metabolic disorder characterized by elevated blood glucose levels, necessitating the development of effective and relatively safe therapeutic candidates. Butterfly pea flower (Clitoria ternatea L.) kombucha is a natural-based fermented product containing various bioactive compounds, including vitexin. This study aimed to analyze the potential of vitexin from butterfly pea flower kombucha as an antidiabetic candidate using an in silico  approach involving molecular docking and the prediction of absorption, distribution, metabolism, excretion, and toxicity (ADME-Tox) profiles. The three-dimensional structure of the α-glucosidase enzyme (PDB code 8D43) served as the target receptor, while vitexin was used as the test ligand and glucose as the reference compound. Molecular docking was performed using AutoDockTools and AutoDock Vina, and ligand-receptor interactions were visualized using Discovery Studio Visualizer. ADME profiling was conducted using SwissADME, and toxicity prediction was performed using Toxtree. Molecular docking results revealed that vitexin had a binding affinity of −7.4 kcal/mol, which was lower (indicating stronger binding) than that of glucose (−4.9 kcal/mol). Interaction visualization showed the presence of hydrogen and hydrophobic interactions between vitexin and amino acid residues within the active site of α-glucosidase. ADME predictions indicated that vitexin met the analyzed pharmacokinetic parameters, while toxicity predictions classified it as Toxicity Class 4, with no predicted carcinogenic, hepatotoxic, or skin-toxic effects. Based on these results, vitexin demonstrates potential as an antidiabetic candidate capable of interacting with the α-glucosidase enzyme; however, these findings remain predictive and require confirmation through in vitro and in vivo  testing.