2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (427-430)
АУТОР(И) / AUTHOR(S): Marija R. Popović-Nikolić, Gordana Popović, Slavica Oljačić, Katarina Nikolić
Е-АДРЕСА / E-MAIL: majap@pharmacy.bg.ac.rs
DOI: 10.46793/ICCBI23.427PN
САЖЕТАК / ABSTRACT:
The protolytic equilibria of bilastine were studied experimentally and theoretically. The pKa values were determined potentiometrically at a constant ionic strength (0.1 M NaCl) and temperature 25 °C. Energy calculation of the optimized structures of the equilibrium forms was performed at the B3LYP/6-31G (d,p) level of the Density Functional Theory (DFT). The results of the theoretical study helped to define the ionization profile of bilastine and to assign the experimentally determined pKa values to the corresponding ionizable groups.
КЉУЧНЕ РЕЧИ / KEYWORDS:
bilastine, protolyitic equilibria, molecular orbital energy, quantum chemical parameters
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