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Conformational studies on (+)-anatoxin-a and derivatives

✍ Scribed by Philip E. Thompson; David T. Manallack; Frank E. Blaney; Timothy Gallagher

Publisher
Springer Netherlands
Year
1992
Tongue
English
Weight
664 KB
Volume
6
Category
Article
ISSN
0920-654X

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✦ Synopsis

Anatoxin-a (AnTX) is a highly potent agonist acting at the nicotinic acetylcholine receptor (nAChR) and represents a valuable tool in the study of this receptor. Molecular mechanics, semi-empirical and ab initio molecular orbital energy minimization procedures were conducted to investigate the conformation of AnTX. For each minimization procedure, the s-trans enone isomer of protonated AnTX was the energetically favoured conformer due to intramolecular electrostatic interactions. Our studies are discussed in the light of previous experimental observations and conformational studies, in addition to their importance in the development of future pharmacophore models for nAChR agonist binding.

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