Abstract

In recent times, in silico analysis is one of the powerful tools to screen and predict the pharmaceutical properties of multiple small molecules. Furthermore, in this present study, we attempt to figure out the agonist activity of Sambucus bioactive compounds such as oleanic acid, ursolic acid, sambunigrin, and catechin toward tumor necrosis factor receptor superfamily member 6 (Fas). To achieve these objectives, 3D protein structure of Fas was designed by SWISS-MODEL, and the 2D structure of bioactive compounds was retrieved from PubChem. Molecular docking and visualization were done by using PyRx and Accelrys Discovery Studio Visualizer software respectively. The in silico study showed that Sambucus bioactive compounds including ursolic acid, oleanic acid, sambunigrin, and catechin have a high possibility to interact toward Fas with following binding affinity -6.6, -6.5, -6.2, and -6.1 kcal/mol. Moreover, the same amino acid residues were found in the particular protein-ligand interaction. Specifically, the amino acid residues that bind with ligands, namely Fas-ursolic acid (LYS251, ASP297, ALA301, THR241, CYS304, THR305, GLU308, PHE248, GLN244, GLY247), Fas-oleanic acid (LYS251, ASP297, ALA301, THR241, CYS304, THR305, LYS300, PHE248, GLN244, SER243), Fas-sambunigrin (LYS251, ASP297, ALA301, ASN252, THR293, LYS296, LYS300, PHE248, GLN244, GLY247), and Fas-catechin (LYS251, ASP297, ALA301, ASN252, THR293, LYS296, LYS300). Finally, the hydrophobicity, hydrogen bonds, and interpolated charge governed the binding affinities among the ligands and the Fas as a targeted receptor. Therefore, it suggests that the Sambucus bioactive compounds have pro-apoptotic activity through inducing death cell extrinsic signaling pathway via Fas.