Table 1.
A summary of the docking results for Dapagliflozin on CDK1/PBK/CHEK1 oncogenic signature. The results comprise the binding energies, binding distances, the interacting amino acid on the receptor, and the type of bond for each ligand–receptor interaction.
Oncogenes and Binding Energy [] | Interacting Amino Acids and Binding Distance () | Interaction Type |
---|---|---|
CDK1 [ΔG = −8.4 kcal/mol] | GLN132 (1.94 Å, 2.72 Å) | Conventional Hydrogen Bond |
ALA145 | Alkyl | |
ALA132, LEU135, PHE82, VAL18 | Pi–Alkyl | |
PHE82 | Pi–Sigma | |
PBK [ΔG = −7.2 kcal/mol] | ASN45 (2.81 Å), ARG278 (2.96 Å), THR24 (3.07 Å) | Conventional Hydrogen Bond |
PRO280 | Alkyl and Pi–Alkyl bonds | |
THR277 | Carbon Hydrogen Bond | |
TYR47 | Pi-Pi-T shaped and Pi-Pi Stacked | |
CHEK1 [ΔG = −8.3 kcal/mol] | ASP148 (2.37 Å) | Conventional Hydrogen Bond |
VAL68, LEU15, LEU84 | Alkyl | |
LEU137, ALA36, VAL23 | Pi–Alkyl | |
GLY90 | Carbon Hydrogen Bond | |
LEU15 | Pi–Sigma | |
SER147 | Pi–Donor Hydrogen bond |