DFT approach of the redox properties of brimonidine and varenicline
Abstract
he redox properties of two quinoxaline derivatives, brimonidine and varenicline,
previously studied electrochemically, were evaluated by performing a computational study. On
the basis of some useful quantum chemical parameters the differences and similarities between
their redox features were explained. The obtained results support the experimental findings that
the redox processes of both compounds are under strong influence of the solution pH, whereas
the reduction of brimonidine occurs easier than the reduction of varenicline, at corresponding pH
values.
Keywords:
brimonidine / varenicline / redox process / molecular orbital energy / quantum chemical parametersSource:
2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS, 2023, 423-426Publisher:
- 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 - Nikolić, Katarina AU - Aleksić, Mara PY - 2023 UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/5044 AB - he redox properties of two quinoxaline derivatives, brimonidine and varenicline, previously studied electrochemically, were evaluated by performing a computational study. On the basis of some useful quantum chemical parameters the differences and similarities between their redox features were explained. The obtained results support the experimental findings that the redox processes of both compounds are under strong influence of the solution pH, whereas the reduction of brimonidine occurs easier than the reduction of varenicline, at corresponding pH values. PB - Institute for Information Technologies, University of Kragujevac, Serbia C3 - 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS T1 - DFT approach of the redox properties of brimonidine and varenicline SP - 423 EP - 426 DO - 10.46793/ICCBI23.423PN ER -
@conference{ author = "Popović-Nikolić, Marija and Nikolić, Katarina and Aleksić, Mara", year = "2023", abstract = "he redox properties of two quinoxaline derivatives, brimonidine and varenicline, previously studied electrochemically, were evaluated by performing a computational study. On the basis of some useful quantum chemical parameters the differences and similarities between their redox features were explained. The obtained results support the experimental findings that the redox processes of both compounds are under strong influence of the solution pH, whereas the reduction of brimonidine occurs easier than the reduction of varenicline, at corresponding pH values.", publisher = "Institute for Information Technologies, University of Kragujevac, Serbia", journal = "2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS", title = "DFT approach of the redox properties of brimonidine and varenicline", pages = "423-426", doi = "10.46793/ICCBI23.423PN" }
Popović-Nikolić, M., Nikolić, K.,& Aleksić, M.. (2023). DFT approach of the redox properties of brimonidine and varenicline. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS Institute for Information Technologies, University of Kragujevac, Serbia., 423-426. https://doi.org/10.46793/ICCBI23.423PN
Popović-Nikolić M, Nikolić K, Aleksić M. DFT approach of the redox properties of brimonidine and varenicline. in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS. 2023;:423-426. doi:10.46793/ICCBI23.423PN .
Popović-Nikolić, Marija, Nikolić, Katarina, Aleksić, Mara, "DFT approach of the redox properties of brimonidine and varenicline" in 2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023, BOOK OF PROCEEDINGS (2023):423-426, https://doi.org/10.46793/ICCBI23.423PN . .