Skip to main content

Table 3 Binding energy (Affinity) estimated by AutoDock Vina (PDB: 2bmc)

From: Design, synthesis, anticancer evaluation and docking studies of novel 2-(1-isonicotinoyl-3-phenyl-1H-pyrazol-4-yl)-3-phenylthiazolidin-4-one derivatives as Aurora-A kinase inhibitors

Comp

R

R1

Affinity (kcal/mol)

Log p

HBD

HBA

PSA

MR

P-6

NO2

4-OCH3

− 16.7

2.71

0

7

118.24

133.33

P-20

Br

4-OCH3

− 14.8

3.55

0

5

75.10

134.64

VX-680

  

− 25.6

4..87

3

7

49.46

136.36

Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us