Abstract

IN SILICO MOLECULAR DOCKING ANALYSIS OF LUTEOLIN AS ANTICANCER AGENTS

Danni Ramdhani* and Resmi Mustarichie

ABSTRACT

Objective: Docking studies have proven to be an important method in the search for structural diversity of natural products to be utilized in the search for drug activity. The mechanism approach as an anticancer compound from luteolin flavonoids had been carried out through molecular docking studies with 3 specific receptors; Procaspase 7, Protein Kinase B, and Vascular Endothelial Growth Factor R2 (VEGFR2). These receptors were known to affect the growth and physiology of cancer. The results of luteolin interactions with receptors will be compared with the interaction of each original crystallized ligand on the active side of the receptor binding pocket. The results were evaluated through docking scores of binding activity and the bonds that occured with amino acids in the receptors. Materials and Methods: The first stage of the in silico study was the preparation of receptor and ligand targets obtained from Protein Data Bank (PDB) and pubchem or Zinc. Docking using Pyrx software, MgTool. The docking and visualization process uses the AutoDock Vina software and Discovery Studio Visualizer. Evaluation of docking studies is done by comparing binding activity scores and interactions between amino acid ligands and receptors. Results: The binding activity value as a docking score was obtained -8.0 kcal/mol for interaction with the procaspase 7 receptor, protein kinase B receptor -8.7 kcal/mol, and VEGFR2 -7.3 kcal/mol. Conclusions: The binding affinity score of the docking simulation can be concluded that the luteolin compound has potential activity as an anticancer compound through the inhibition mechanism of the three receptor targets, especially against protein kinase B receptors.

Keywords: In silico, molecular docking, anticancer, luteolin, flavonoid, VEGFR2, procaspase 7, protein kinase B.