Estimation of the ionization pK(a) of pharmaceutical substances using the computer program Sparc.
The computer program sparc was used to calculate the pK(a) values of some important pharmaceutical substances. The sparc models proved to be suitable for estimating the pK(a) values of beta-adrenergic blocking agents and benzodiazepine drugs. Ionization macroconstants, microconstants, zwitterionic equilibria, speciation curves as a function of the pH and the isoelectric points of a semi-essential amino acid, arginine, and an anti-inflammatory, niflumic acid, were calculated.
Hilal
S H
SH
Environmental Research Laboratory, U.S. Environmental Protection Agency, Athens, GA 30605, USA.
El-Shabrawy
Y
Y
Carreira
L A
LA
Karickhoff
S W
SW
Toubar
S S
SS
Rizk
M
M