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. 2023 Nov 16;24(22):16396. doi: 10.3390/ijms242216396

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