Theoretical and experimental study of bilastine ionization
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.
Keywords:
bilastine / protolyitic equilibria / molecular orbital energy / quantum chemical parametersSource:
2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS, 2023, 427-430Publisher:
- Institute for Information Technologies, University of Kragujevac, Serbia
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200161 (University of Belgrade, Faculty of Pharmacy) (RS-MESTD-inst-2020-200161)
Note:
- 2nd International Conference on Chemo and Bioinformatics, September 28-29, 2023. Kragujevac, Serbia
Collections
Institution/Community
PharmacyTY - CONF AU - Popović-Nikolić, Marija AU - Popović, Gordana AU - Oljačić, Slavica AU - Nikolić, Katarina PY - 2023 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5045 AB - 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. PB - Institute for Information Technologies, University of Kragujevac, Serbia C3 - 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS T1 - Theoretical and experimental study of bilastine ionization SP - 427 EP - 430 DO - 10.46793/ICCBI23.427PN ER -
@conference{ author = "Popović-Nikolić, Marija and Popović, Gordana and Oljačić, Slavica and Nikolić, Katarina", year = "2023", 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.", publisher = "Institute for Information Technologies, University of Kragujevac, Serbia", journal = "2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS", title = "Theoretical and experimental study of bilastine ionization", pages = "427-430", doi = "10.46793/ICCBI23.427PN" }
Popović-Nikolić, M., Popović, G., Oljačić, S.,& Nikolić, K.. (2023). Theoretical and experimental study of bilastine ionization. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS Institute for Information Technologies, University of Kragujevac, Serbia., 427-430. https://doi.org/10.46793/ICCBI23.427PN
Popović-Nikolić M, Popović G, Oljačić S, Nikolić K. Theoretical and experimental study of bilastine ionization. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS. 2023;:427-430. doi:10.46793/ICCBI23.427PN .
Popović-Nikolić, Marija, Popović, Gordana, Oljačić, Slavica, Nikolić, Katarina, "Theoretical and experimental study of bilastine ionization" in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS (2023):427-430, https://doi.org/10.46793/ICCBI23.427PN . .