Table 1.
pIC50 values of the reported 2-Phenylindole derivatives against EGFR, CDK2 and Tubulin.
Fig 1.
(a) 3D-QSAR structure superposition of training set (b) compound 5n as a template.
Fig 2.
CoMSIA contour maps: (A) Steric, (B) Electrostatic, (C) Hydrophobic, (D) Hydrogen bond donor, and (E) Hydrogen bond acceptor fields, displayed with a grid spacing of 2.0 Å and combined with compound 5n.
Table 2.
The selected targets and the coordinates of the grid box.
Table 3.
Statistical results of CoMSIA models with different combinations of molecular fields.
Table 4.
Predicted pIC50 values and corresponding CoMSIA descriptors for the compounds in this study (*: test set).
Table 5.
Statistical parameters for validating the CoMSIA/SEHDA model.
Fig 3.
Structure-activity relationship derived from CoMSIA- SEHDA.
Fig 4.
Structures and Predicted pIC50 Activities (Pred) According to the 3D-QSAR Model for Predicted Compounds.
Table 6.
ADMET properties of selected molecules including the most active compound.
Table 7.
Docking score of the identified compounds against Cyclin-Dependent Kinase 2 (PDB ID: 2A4L), Tubulin (PDB ID: 1AS0), and Epidermal Growth Factor Receptor tyrosine kinase (PDB ID: 1M17) for anti-cancer activity.
Fig 5.
Docking simulation of the interaction between (A) Ligand Pred9, (B) Ligand Pred10 and
(C) Roscovitine (reference drug) with CDK2 protein.
Fig 6.
Docking simulation of the interaction between (A) Ligand Pred9, (B) Ligand Pred10 and
(C) Colchicine (reference drug) with Tubulin protein.
Fig 7.
Docking simulation of the interaction between (A) Ligand Pred9, (B) Ligand Pred10 and
(C) Erlotinib (reference drug) with EGFR protein.
Fig 8.
RMSD Analysis of Active Molecules Pred9 and Pred10 in Complex with A: Tubulin, B: CDK2, and C: EGFR.
Fig 9.
RMSF Analysis of Active Molecule, Pred9, and Pred10 in Complex with A: Tubulin, B: CDK2, and C: EGFR.
Fig 10.
Radius of gyration Analysis of Active Molecule, Pred9, and Pred10 in Complex with A: Tubulin, B: CDK2, and C: EGFR.
Fig 11.
H-bond Analysis of Active Molecule, Pred9, and Pred10 in Complex with A: Tubulin, B: CDK2, and C: EGFR.