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http://hdl.handle.net/20.500.12358/26365
TitleA QSAR Study of the Activity of Some Fluorinated Anesthetics
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Abstract

The density functional B3LYP was used to computationally investigate the anesthetic activity of 19 different fluorinated anesthetics. The structures were optimized at 6-311G** basis set and subsequent quantitative structure–activity relationship investigation using CODESSA package was employed to correlate the molecular anesthetic activities with several computed descriptors. In the computed models, the activity was mainly attributed to both quantum mechanical and electrostatic observables. Statistically, the most significant correlation was a four-parameter equation with good statistical parameters; correlation coefficients, R 2= 0.985, cross-validated correlation coefficients, R 2 CV= 0.972, F= 225.096, and S 2= 0.227. The obtained model is good enough to be used to estimate the activities of the fluorinated anesthetics.

Authors
Abu-Awwad, Fakhr M.
TypeJournal Article
Date2010
Published inScholars Research Library, Der Pharma Chemica
SeriesVolume: 2, Number: 1
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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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The institutional repository of the Islamic University of Gaza was established as part of the ROMOR project that has been co-funded with support from the European Commission under the ERASMUS + European programme. This publication reflects the views only of the author, and the Commission cannot be held responsible for any use which may be made of the information contained therein.

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