Shape similarity indices are the best predictors of substituted fluoroethane and ether anaesthesia

Activity relationships were calculated for 18 substituted fluoroethane and ether inhalational anaesthetics using molecular shape similarity indices as the independent variables. The correlation coefficients for the models based on shape similarity ranged from 0.939–0.984, whereas the coefficients ba...

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Bibliographic Details
Published in:European journal of medicinal chemistry 1997-09, Vol.32 (9), p.731-737
Main Authors: Sewell, JC, Halsey, MJ
Format: Article
Language:English
Subjects:
Anesthetics. Neuromuscular blocking agents
Biological and medical sciences
cross-validated correlation coefficient
general anaesthetic
MAC
mechanism
Medical sciences
minimum alveolar concentration
Neuropharmacology
Pharmacology. Drug treatments
QSAR
rCV 2
shape similarity
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Summary:Activity relationships were calculated for 18 substituted fluoroethane and ether inhalational anaesthetics using molecular shape similarity indices as the independent variables. The correlation coefficients for the models based on shape similarity ranged from 0.939–0.984, whereas the coefficients based on oil/gas solubilities were 0.005–0.512. The predictive ability of these relationships, determined by cross-validation, was also found to be significantly higher than that of conventional lipid solubility models and of relationships based on Van der Waals (VdW) surface areas. The shape similarity models accurately predict the anaesthetic potencies of the enantiomers of a chiral ether, and activities of transitional compounds which deviate from the traditional Meyer-Overton rule. The results are discussed in terms of the molecular mechanisms of general anaesthetic action.
ISSN:0223-5234
1768-3254
DOI:10.1016/S0223-5234(97)88915-5