Molecular Docking and Binding Analysis

To analyze the binding affinities and modes of interaction between the drug candidate and their targets, AutodockVina 1.2.2, a silico protein–ligand docking software was employed.
³¹ (link) The molecular structures of LDHB were retrieved from PubChem Compound (https://pubchem.ncbi.nlm.nih.gov/).
³² (link) The 3D coordinates of Stathmin (PDB ID, 7DBK; resolution, 2.5 Å) were downloaded from the PDB (http://www.rcsb.org/). To conduct the docking analysis, the protein and molecular files underwent conversion into PDBQT format, excluding all water molecules and adding polar hydrogen atoms. The grid box was then centered to encompass the domain of each protein and allow sufficient space for molecular movement. The dimensions of the grid box were set at 30 Å × 30 Å × 30 Å, with a grid point distance of 0.05 nm. The molecular docking studies were carried out using Autodock Vina 1.2.2 (http://autodock.scripps.edu/).