Fig 1.
The chemical structure of dapagliflozin, empagliflozin and canagliflozin obtained from the NCBI PubChem database [6].
Fig 2.
SGLT2-MAP17 complex with empagliflozin (green) from PDB 7VSI [3].
Key residues for binding are labelled and highlighted in orange. Hydrogen bonds are denoted by the dotted blue lines.
Fig 3.
The SGLT2-MAP17 complex model used for docking studies in this experiment (light brown) overlayed with the experimental structure PDB 7VSI (light blue) [3].
The empagliflozin molecule in the experimental structure is included and coloured royal blue.
Table 1.
RMSD values using different docking methods for empagliflozin docking to SGLT2 compared to PDB 7VSI.
Fig 4.
Flowchart of MD candidate ligand selection from docking results.
Fig 5.
The best docked conformations for the 6 best ranked compounds by RMSD in the MD simulations.
Fig 6.
Median RMSD values over time for compounds docked at the glucose/gliflozin binding site of SGLT2.
Table 2.
Binding of compounds at the glucose/gliflozin binding site of SGLT2 ranked by their median RMSD between 9 and 10 nanoseconds. * denotes an existing SGLT2 inhibitor.