Toward high-resolution modeling of small molecule-ion channel interactions.

ABSTRACT: Ion channels are critical drug targets for a range of pathologies, such as epilepsy, pain, itch, autoimmunity, and cardiac arrhythmias. To develop effective and safe therapeutics, it is necessary to design small molecules with high potency and selectivity for specific ion channel subtypes. There has been increasing implementation of structure-guided drug design for the development of small molecules targeting ion channels. We evaluated the performance of two RosettaLigand docking methods, RosettaLigand and GALigandDock, on the structures of known ligand-cation channel complexes. Ligands were docked to voltage-gated sodium (Na_V), voltage-gated calcium (Ca_V), and transient receptor potential vanilloid (TRPV) channel families. For each test case, RosettaLigand and GALiga

SUBMITTER: Harris BJ 

PROVIDER: S-EPMC11196768 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature