From in silico to in vitro: a trip to reveal flavonoid binding on the Rattus norvegicus Kir6.1 ATP-sensitive inward rectifier potassium channel.

Alfonso TrezzaVittoria CicaloniPiera PorciattiAndrea LangellaFabio FusiSimona SaponaraOttavia Spiga

Published in: PeerJ (2018)

Combined methodological approaches, such as molecular modelling, docking and MD simulations of Kir6.1 channel, used to elucidate flavonoids intrinsic mechanism of action, are introduced, revealing a new potential druggable protein site.

Keyphrases

molecular dynamics
protein protein
binding protein
molecular dynamics simulations
molecular docking
genome wide
single cell
amino acid
dna binding
risk assessment
transcription factor
climate change