Table 1.
Effects of Scutellarin on the proliferation of several cancer cell lines and the underlying molecular pathways [21].
Fig 1.
Risk factors, genetic markers, and probable mechanism of TNBC (Created with Biorender.com).
Fig 2.
Three-dimensional protein structure of TNBC and its basic features.
Fig 3.
Modified structure of Scutellarein derivatives.
Fig 4.
Three dimensional structure of Scutellarein derivatives.
Table 2.
Computational data of pass prediction spectrum.
Table 3.
Predicted data of Lipinski rule.
Table 4.
Data of chemical descriptors calculation.
Fig 5.
Frontier molecular orbitals (HOMO and LUMO) diagram.
Fig 6.
MEP mappings.
Table 5.
Data of binding energy against TNBC.
Fig 7.
The results of molecular docking pose interactions between compounds and proteins.
Fig 8.
MD simulation and RMSD, RMSF results of TNBC with ligand.
Fig 9.
During 100 ns molecular dynamics simulations for proteins and complexes, the radius of the gyration graph displays versus time plots.
Fig 10.
A plot of solvent accessible surface area (SASA) of the three protein complexes.
DM03 (black), DM04 (red0), and capecitabine (red).
Table 6.
ADMET profiling prediction of the studied ligands.
Table 7.
Summary of the aquatic and non-aquatic toxicity properties of the studied ligands.