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Molecular Modeling In Anatoxin And Other Semirigid Agonists, Wen-Chung Shang

Theses

Conformational search and molecular mechanics calculations were combined to investigate the structural flexibility of isoquinolone, the anatoxin series, and the ferruginine series. Ring searching allow all rational conformations to be generated.

Isoquinolone shows conformational similarity to isoarecolone but is much less potent which suggests that the proximity of the methyl group beta to the carbonyl groups affects the bioactivity of isoquinolone. The very active agonist-anatoxin, without a similar conformation as isoarecolone, shared a similar electrostatic potential contour in the vicinity between the two atoms connected to the electro-positive nitrogen and hydrogen bonding site. These phenomena were not found in ferruginine …