Table 1 The key parameters such as docking score, hydrogen bond interactions, average RMSD, and binding free energy which were assessed to evaluate complex stability and affinity.

From: Chemical synthesis, bioinformatics and antiproliferative studies of novel pyrimidin-4-yl-1H-pyrazole derivatives in chronic myeloid cancer cells

Molecule

Docking score (kcal/mol)

H-bonds

Avg. RMSD (nm)

Binding free energy (kcal/mol)

Interpretations

3

− 5.63

1

0.288

− 29.65

Stable, good affinity

3a

− 5.55

2

0.558

− 33.56

High affinity, flexible

5

− 5.51

1

0.284

− 30.21

Most balanced

6

− 5.57

2

0.560

− 23.41

Least stable

7

− 6.67

1

0.378

− 35.66

Best energy, moderately stable

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