In silico drug repurposing at the cytoplasmic surface of human aquaporin 1.

ABSTRACT: Aquaporin 1 (AQP1) is a key channel for water transport in peritoneal dialysis. Inhibition of AQP1 could therefore impair water transport during peritoneal dialysis. It is not known whether inhibition of AQP1 occurs unintentionally due to off-target interactions of administered medications. A high-throughput virtual screening study has been performed to investigate the possible binding of licensed medications to the water pore of human AQP1. A complete model of human AQP1 based on its canonical sequence was assembled using I-TASSER and MODELLER. The model was refined via the incorporation of pore water molecules from a high-resolution yeast aquaporin structure. Docking studies were conducted for the cytoplasmic domain of the AQP1 monomer against a library of all compounds listed in the Bri

SUBMITTER: Lloyd AR 

PROVIDER: S-EPMC11717375 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature