Conformational analysis of 6α- and 6β-naltrexol and derivatives and relationship to opioid receptor affinity.
作者： Jennifer A. Bayron , Amy M. Deveau , John M. Stubbs
DOI: 10.1021/CI200405U
关键词:
摘要: Naltrexol and its C6 α β desoxy, iodo, mesyl, tosyl, trifyl, dimethylcarbamyl, diphenylcarbamyl derivatives were studied in their energy-minimized C ring chair-like boat-like conformations using B3LYP/6-31G** SM5.4/A to estimate aqueous solvation free energy. The results compared experimental opioid receptor binding affinities. total energy difference between conformers correlated well with MOR affinity, while the KOR affinity.
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