return C 17: end procedure RDKit 17 package. In parallel, the process of ligand preparation commenced with the conversion of compounds from SMILES format into two-dimensional structures using the MolFromSmiles function from RDKit. Subsequently, these 2D structures were transformed into three-dimensional conformations via the Em-bedMolecule module, utilizing a consistent random seed of 42. Energy optimization of the ligands was achieved using the Merck Molecular Force Field (MMFF94) via the MMFFOptimizeMolecule function, with the process limited to a maximum of 10,000 iterations. The optimized ligands were then saved in .pdb format. Additional preparation steps, employing MGLTools 1.5.7, included the addition of hydrogens and Gasteiger charges to the ligands. and Asp1046 with the spacing of 0.375 Å. The grid box size was set to 17.9855 Å, 17.5803 Å, and 18.9919 Å, and the centers' coordinates were set to -23.2158 Å, 1.2313 Å, and -11.7709 Å, with respect to the X, Y, and Z axes. Other parameters included seed of 42, thread of 8000, search_depth of 50, and num_modes of 10. Binding affinities and analyses of interaction between ligands and the protein were used to assess the potential of the newly identified molecules.