Fig 1.
Heatmap of drug-likeness and PAINS evaluation.
Fig 2.
The colorful funnel chart represents the multi-tiered filtering process of 9,497 compounds, showing the number of compounds that pass each successive filter stage.
Table 1.
Results of consensus molecular docking.
Table 2.
Results of consensus molecular docking after ranking them.
Fig 3.
Results of consensus molecular docking after RbR.
Fig 4.
RMSD trajectories of protein and different ligand-bound protein over time highlighting stability and conformational dynamics.
Fig 5.
Localized flexibility analysis of ligand-bound proteins via RMSF.
Fig 6.
RMSF highlights differential flexibility in key protein domains across various ligand-protein complexes.
Fig 7.
Rg over time.
Fig 8.
SASA of protein and protein-ligand complexes over 500 ns.
Fig 9.
Principal component analysis for ligand-protein complexes.
Fig 10.
Thermodynamic profiling of ligand-protein interactions through free energy landscape analysis.
Fig 11.
Hydrogen bonding dynamics in ligand-protein complexes over simulation time.
Fig 12.
Interaction timeline of Protein-205813-99-6 complex over time.
Fig 13.
Interaction timeline of Protein-223130-61-8 complex over time.
Fig 14.
Interaction timeline of Protein-CMNPD11585 complex over time.
Fig 15.
Interaction timeline of Protein-CMNPD14217 complex over time.
Fig 16.
Interaction timeline of Protein-CMNPD2744 complex over time.
Fig 17.
Interaction timeline of Protein-CMNPD7986 complex over time.
Fig 18.
Delineation of residue-specific protein-ligand interaction profiles.
Fig 19.
Sankey diagram visualization of interaction dynamics in protein-ligand complexes.
Fig 20.
Dose-response curves of compounds on MCF7 cells.
Fig 21.
3D and 2D interaction between CDK4/6-CMNPD11585.
Fig 22.
3D and 2D interaction between CDK4/6-CMNPD2744.