Bioassay’s Directed Isolation-Structure Elucidation and Molecular Docking of Triterpenes from Persea duthiei against Biologically Important Microbial Proteins

Figure 6

The visualization of binding pockets of enzyme β-hydroxyacyl-ACP dehydratase (PDB ID: 4rlt) (a, b) and tyrosyl-tRNA synthetase (PDB ID: 1jij) (c, d) with α-amyrine. Compound 1 (depicted as a stick) is embedded in the binding pockets of enzymes. (a, b) Binding of compound 1 in the active site of enzyme β-hydroxyacyl-ACP dehydratase through active site residues GLN86 and GLN89 of β2 strand and THR138, THR140, and LEU142 of β5 strand forming hydrogen bond with the hydroxyl groups of the ligand. (c, d) Compound 1 bound to the tyrosyl-tRNA synthetase’ active site residue THR75 that is involved in the formation of hydrogen bond with the OH group of compound 1.