A QSAR Study of the Activity of Some Fluorinated Anesthetic
By Fakhr M. Abu-Awwad
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, R2= 0.985, cross-validated correlation coefficients, R2CV = 0.972, F = 225.096, and S2 = 0.227. The obtained model is good enough to be used to estimate the activities of the fluorinated anesthetics.
Keywords : anesthetic; flouro-compounds; B3LYP; CODESSA; QSAR