Fig 1.
Human AQP1 monomer with residues within docking search area highlighted in red.
Approximate position of membrane shown by dotted lines.
Fig 2.
Flowchart outlining compound selection for molecular dynamic studies from docking study results for all available drug compounds listed in the BNF against the cytoplasmic opening of the water pore of a human AQP1 monomer.
Fig 3.
Panel depicting a selection of the best docked conformations in the water pore of an AQP1 monomer.
A–Images of the human AQP1 model with water molecules in transit, B–the best docked conformation of furosemide, C–the best docked conformation of gabapentin, D–the best docked conformation of Dopamine. Predicted hydrogen bonds are represented by green lines.
Table 1.
Summary of post docking MD studies of drug repurposing screen against the cytoplasmic opening of the water pore of human AQP1.
Fig 4.
RMSD over time for a selection of compounds included in the MD simulations.
The compounds assessed as not being bound are indicated with dotted lines, while thick lines indicate bound complexes commonly prescribed.
Fig 5.
The position of furosemide and the conformational change in a cytoplasmic domain over the duration of the MD simulation.