IN SILICO MOLECULAR DOCKING STUIDES OF MURICIN J, MURICIN K AND MURICIN L COMPOUND FROM A. MURICATA AGAINST APOPTOTIC PROTEINS (CASPASE-3, CASPASE-9 AND β-ACTIN)

Abstract

Background: Muricin J, Muricin K and Muricin L are isolated novel compounds present in A. muricata, which is polyphenolic in nature. Polyphenols are a good natural resource for combating cancer. Objective: The present study was planned to explore the molecular docking interaction between these compounds with apoptotic proteins (Caspase-3, Caspase-3, and β-Actin). Materials and Methods: Following databases and tools are used such as SwissProt, Protein Data Bank and RasMol, ChemSketch, PacthDock, and PyMol Viewer. Results: The docking interaction as Geometrical Shape Complementary Score was predicted for Muricin J  with Caspase-3 (5096), Muricin K with Caspase-3 (5068), Muricin L with Caspase-3 (5348); Muricin J with Caspase-9 (5130), Muricin K with Caspase-9 (5474), Muricin L with Caspase-9 (No Interaction); Muricin J with β-Actin (No Interaction), Muricin K with β-Actin (5646), Muricin L with β-Actin (5706). Among the three ligands, Muricin K docked well with Caspase-3, Caspase-9 and β-Actin. Muricin J docked with Caspaes-3 and Caspase-9, Muricin L docked with Caspase-3 and β-Actin. The result of Lipinski rule suggests that Muricin J, Muricin K and Muricin L as best therapeutic drug. Conclusion: Docking study and in silico toxicity results proves the application of compounds as potential and natural therapeutic agents to treat diseases.