The same crystallographic structure of DNMT1 (PDB ID: 4WXX) used for binding site detection with CAVITY (section 2.3.1) was selected for molecular docking calculations. The protein preparation was made with default settings of the QuickPrep module MOE v. 2022.02 : addition of all the lacking hydrogen atoms, protonation state at pH 7, elimination of water molecules 4.5 Å farther from the protein, addition of missing amino acids residues (breaks of up to ten residues and terminal out gaps of up to five residues) and for larger gaps, neutralization of the endpoints adjoining empty residues and energy minimization. The parameters employed for the energy minimization stage were from the AMBER14:EHT forcefield (ff14SB for the protein, MAB forcefield , and AM1-BCC charges for SAH ).