Blockade of neuronal α7-nAChR by α-conotoxin ImI explained by computational scanning and energy calculations.

ABSTRACT: α-Conotoxins potently inhibit isoforms of nicotinic acetylcholine receptors (nAChRs), which are essential for neuronal and neuromuscular transmission. They are also used as neurochemical tools to study nAChR physiology and are being evaluated as drug leads to treat various neuronal disorders. A number of experimental studies have been performed to investigate the structure-activity relationships of conotoxin/nAChR complexes. However, the structural determinants of their binding interactions are still ambiguous in the absence of experimental structures of conotoxin-receptor complexes. In this study, the binding modes of α-conotoxin ImI to the α7-nAChR, currently the best-studied system experimentally, were investigated using comparative modeling and molecular dynamics simulations. The struc

SUBMITTER: Yu R 

PROVIDER: S-EPMC3048385 | biostudies-literature | 2011 Mar

REPOSITORIES: biostudies-literature