Fig. 11

Validation of the affinity of the candidate drugs by molecular docking analysis and CMap analysis. A Binding mode of the protein complex and Darifenacin. B Binding mode of the protein complex and Dihydroergotamine. C Binding mode of the protein complex and Netupitant. D Binding mode of the protein complex and Fosaprepitant. E Binding mode of the protein complex and Eltrombopag. (i) The binding sites of drugs in the 3D structure of the protein complex were displayed by PyMOL software. (ii) AutoDockTools showed the interaction between the protein complex and drugs. (iii) 2D interactions of compounds and their targets. The directional bonds between the protein complex and ligands were drawn as dashed lines, and the interacting protein complex residues and ligands were visualized as structural diagrams. Hydrophobic contact was represented by the spline part, highlighting the interaction between the hydrophobic part of the ligand and the label of contacting amino acid. F CMap analysis to validate the drugs predicted by molecular docking in diverse cancers