Theoretical study of ionization of sartansin aqueous media
Abstract
In this study the order of ionization in the molecules of irbesartan, losartan,
and valsartan has been investigated. Irbesartan and losartan are ampholytes,
valsartan is diacid with close values of ionization constants. In order to get
better insight in the overlapped protolytic equilibria of sartans theoretical
study was performed. Energy calculation of the optimized structures of
equilibrium forms was performed at the B3LYP/6-31G (d,p) level of the
Density Functional Theory (DFT). Results of theoretical study
confirmed prediction that in all examined compounds higher pKa values can be
attributed to the ionization of tetrazole.
Keywords:
sartans / DFT / ionizationSource:
PHYSICAL CHEMISTRY 2016 (Proceedings) 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, 2016, Belgrade, Serbia, 2016, II, 801-804Publisher:
- Society of Physical Chemists of Serbia
Funding / projects:
- Synthesis, Quantitative Structure and Activity Relationship, Physico-Chemical Characterisation and Analysis of Pharmacologically Active Substances (RS-MESTD-Basic Research (BR or ON)-172033)
Note:
- 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, 2016, Belgrade, Serbia
Collections
Institution/Community
PharmacyTY - CONF AU - Popović, Marija AU - Popović, Gordana AU - Nikolić, Katarina AU - Grujić, Maja AU - Agbaba, Danica PY - 2016 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5026 AB - In this study the order of ionization in the molecules of irbesartan, losartan, and valsartan has been investigated. Irbesartan and losartan are ampholytes, valsartan is diacid with close values of ionization constants. In order to get better insight in the overlapped protolytic equilibria of sartans theoretical study was performed. Energy calculation of the optimized structures of equilibrium forms was performed at the B3LYP/6-31G (d,p) level of the Density Functional Theory (DFT). Results of theoretical study confirmed prediction that in all examined compounds higher pKa values can be attributed to the ionization of tetrazole. PB - Society of Physical Chemists of Serbia C3 - PHYSICAL CHEMISTRY 2016 (Proceedings) 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, 2016, Belgrade, Serbia T1 - Theoretical study of ionization of sartansin aqueous media VL - II SP - 801 EP - 804 UR - https://hdl.handle.net/21.15107/rcub_farfar_5026 ER -
@conference{ author = "Popović, Marija and Popović, Gordana and Nikolić, Katarina and Grujić, Maja and Agbaba, Danica", year = "2016", abstract = "In this study the order of ionization in the molecules of irbesartan, losartan, and valsartan has been investigated. Irbesartan and losartan are ampholytes, valsartan is diacid with close values of ionization constants. In order to get better insight in the overlapped protolytic equilibria of sartans theoretical study was performed. Energy calculation of the optimized structures of equilibrium forms was performed at the B3LYP/6-31G (d,p) level of the Density Functional Theory (DFT). Results of theoretical study confirmed prediction that in all examined compounds higher pKa values can be attributed to the ionization of tetrazole.", publisher = "Society of Physical Chemists of Serbia", journal = "PHYSICAL CHEMISTRY 2016 (Proceedings) 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, 2016, Belgrade, Serbia", title = "Theoretical study of ionization of sartansin aqueous media", volume = "II", pages = "801-804", url = "https://hdl.handle.net/21.15107/rcub_farfar_5026" }
Popović, M., Popović, G., Nikolić, K., Grujić, M.,& Agbaba, D.. (2016). Theoretical study of ionization of sartansin aqueous media. in PHYSICAL CHEMISTRY 2016 (Proceedings) 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, 2016, Belgrade, Serbia Society of Physical Chemists of Serbia., II, 801-804. https://hdl.handle.net/21.15107/rcub_farfar_5026
Popović M, Popović G, Nikolić K, Grujić M, Agbaba D. Theoretical study of ionization of sartansin aqueous media. in PHYSICAL CHEMISTRY 2016 (Proceedings) 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, 2016, Belgrade, Serbia. 2016;II:801-804. https://hdl.handle.net/21.15107/rcub_farfar_5026 .
Popović, Marija, Popović, Gordana, Nikolić, Katarina, Grujić, Maja, Agbaba, Danica, "Theoretical study of ionization of sartansin aqueous media" in PHYSICAL CHEMISTRY 2016 (Proceedings) 13th International Conference on Fundamental and Applied Aspects of Physical Chemistry, September 26-30, 2016, Belgrade, Serbia, II (2016):801-804, https://hdl.handle.net/21.15107/rcub_farfar_5026 .