First, the binding pocket scoring coordinates of PDE6D were determined by adopting the grid generation module of Schrödinger Maestro 11.5. Next, the prepared ligands were docked into the generated active site in the PyRx software (Python Prescription 0.8). The centers of the x, y, and z generated grid were , respectively, while the dimensions (Angstrom) of the x, y, z grid were 27.7133, 29.2607, and 12.6735, respectively. The advanced quantum mechanics calculation was adopted via molecular mechanics generalized Born surface area (MM/GBSA) to remove the false-positive values obtained from molecular docking. The relative free energy for each PDE6D -ligand complex and the reference complex was computed using the Maestro-Schrödinger suite under default parameters (Prime). The mathematical equation adopted herein was as shown: