<i>In silico</i> molecular docking and the effects of CFTR activator (genistein) on transepithelial calcium transport.
- Mayuree Rodrat (14142004)
- Kannikar Wongdee (13531585)
- Jarinthorn Teerapornpuntakit (4571038)
- Jirawan Thongbunchoo (8911367)
- Duangrudee Tanramluk (10662737)
- Ratchaneevan Aeimlapa (13531579)
- Nithipak Thammayon (14142007)
- Natchayaporn Thonapan (14142010)
- Pathnaree Wattano (14142013)
- Narattaphol Charoenphandhu (4571035)
Publication date
November 2022
DOI Publisher
Public Library of Science (PLoS)Abstract
(A) The architecture of CFTR and location of the proposed CFTRinh-172 (magenta)- and genistein (green)-binding pockets. (B) CFTRinh-172 (magenta) surrounded by His199-Arg74-Trp79-Trp202-Trp361 (yellow) resembles the thiazolidinyl ring’s binding interaction from the PDB ID: 4JIR and PDB ID: 4JIH. (C) Genistein (green) was docked to the Arg297-Asp984/5-His949 motif (cyan) in the orientation found in PDB ID: 1X7J. (D) Transepithelial calcium flux and (E–G) epithelial electrical parameters (PD, Isc, and TER) across Caco-2 monolayers directly exposed to 50 μM genistein (Gen.) on the apical side for 30 min. *p t-test).</p
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