Fig 1.
The overall study workflow.
Fig 2.
The structure of NSD2 bound to the co-crystallized ligand in the active site (pink box) (PDB ID: 6G2O).
Fig 3.
The generated pharmacophore hypothesis based on the co-crystallized ligand of the active site domain (PDB ID: 6G2O).
(R8), (R9), (R11) doughnut-shaped circles denoting the aromatic ring structures and A1 denoting for the hydrogen bond acceptor.
Table 1.
The docking scores of the top 10 ranked hits and the co-crystallized reference inhibitor.
Fig 4.
The two-dimensional interactions of the top-docked inhibitors and the co-crystallized reference inhibitor on NSD2 active site domain (PDB ID: 6G2O).
Fig 5.
The three-dimensional interactions of the top-docked inhibitors and the co-crystallized reference inhibitor on NSD2 active site domain (PDB ID: 6G2O).
Table 2.
The pharmacokinetics parameters for the top three docked compounds on the NSD2 active pocket.
Fig 6.
The RMSD plots of the simulated top three inhibitors and the co-crystallized reference inhibitor on NSD2 active site domain (PDB ID: 6G2O) for 200 nanoseconds.
Fig 7.
The protein RMSF plots of the simulated NSD2 active site domain (PDB ID: 6G2O) bound to the top three inhibitors and the co-crystallized reference inhibitor on for 200 nanoseconds.
Fig 8.
The protein-ligand contact histograms for the simulated top three inhibitors and the co-crystallized reference inhibitor on NSD2 active site domain (PDB ID: 6G2O) for 200 nanoseconds.
Fig 9.
Ligand properties of the simulated top three inhibitors and the co-crystallized reference inhibitor on NSD2 active site domain (PDB ID: 6G2O) for 200 nanoseconds.