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Journal: Scientific Reports
Article Title: Exploring market-approved azoles as potential breast cancer therapeutics targeting the VEGFR-2 biotarget
doi: 10.1038/s41598-025-29322-6
Figure Lengend Snippet: Thermodynamic and conformational stability-time evolution for the simulated compounds at VEGFR2 binding sites. ( A ) Cα-atom VEGFR2 RMSD (Å) trajectories; ( B ) Only compound RMSD (Å) tones; ( C ) Overlaid VEGFR2-compound frames at start, midway, and final simulation times. Ligands (sticks) and respective bounded VEGFR2 proteins (cartoon) are shown in green, yellow, and red colors as per initial, midway, and final extracted frames; ( D ) Bur-SASA (Å) of the simulated ligand-VEGFR2 complexes across time (ns); ( E ) PCA analysis highlighting protein atom projections within space phase along the two most dominant eigenvectors (eigenvector-1 and -2; Å 2 ). Initial and final ensembles conformations are flagged by Star and Dot-labels, respectively.
Article Snippet: They were tested for the
Techniques: Binding Assay
Journal: Scientific Reports
Article Title: Exploring market-approved azoles as potential breast cancer therapeutics targeting the VEGFR-2 biotarget
doi: 10.1038/s41598-025-29322-6
Figure Lengend Snippet: ΔRMSF analysis for bounded VEGFR2 proteins in relation to unliganded/apo one. Values are represented as per constituting amino acids (residue range; N -terminus Glu818 to C -terminus Asp1171).
Article Snippet: They were tested for the
Techniques: Residue
Journal: Scientific Reports
Article Title: Exploring market-approved azoles as potential breast cancer therapeutics targeting the VEGFR-2 biotarget
doi: 10.1038/s41598-025-29322-6
Figure Lengend Snippet: Free-binding energy for the simulated compound-VEGFR2 complexes estimated by MM_PBSA calculation. ( A ) Total free-binding energies and their dissected energy term contributions; ( B ) Residue-wise energy term contributions of the key binding residues of the important structural motifs within the VEGFR2 binding site.
Article Snippet: They were tested for the
Techniques: Binding Assay, Residue