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

Figure 7

Visualization of binding pockets. (a, b) The interaction between compound 2 and topoisomerase II DNA gyrase (PDB ID: 2xct) enzyme is depicted. Compound 2 (shown in yellow sticks) is involved in the formation of hydrogen bond with the DNA (red and gray) and also interacts with the ASP437 residue of this enzyme. (c, d) Docked complex of lanosterol 14α-demethylase enzyme (PDB ID: 4wmz) with compound 4 is depicted. This enzyme has a hydrophobic pocket (lined with VAL, LEU, PHE, and TYR), and interestingly the PHE and TYR form a hydrophobic tunnel (residues shown in red sticks) that may facilitate the stabilization and subsequent co-crystallization through the hydrophobic core of compound 4.