Szczegóły publikacji
Opis bibliograficzny
Theoretical study on the origins of sildenafil tautomers' relative stability / Dariusz Pajka, Urszula LELEK-BORKOWSKA, Krzysztof K. Zborowski // Zeitschrift für Physikalische Chemie = International Journal of Research in Physical Chemistry & Chemical Physics ; ISSN 0942-9352. — 2022 — vol. 236 iss. 11-12, s. 1627–1638. — Bibliogr. s. 1637–1638, Abstr. — Publikacja dostępna online od: 2022-11-04
Autorzy (3)
- Pajka Dariusz
- AGHLelek-Borkowska Urszula
- Zborowski Krzysztof Kazimierz
Słowa kluczowe
Dane bibliometryczne
| ID BaDAP | 144245 |
|---|---|
| Data dodania do BaDAP | 2022-12-21 |
| DOI | 10.1515/zpch-2022-0090 |
| Rok publikacji | 2022 |
| Typ publikacji | artykuł w czasopiśmie |
| Otwarty dostęp |  |
| Czasopismo/seria | Zeitschrift für Physikalische Chemie = International Journal of Research in Physical Chemistry & Chemical Physics |
Abstract
Tautomers of sildenafil (5-{2-Ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one), a drug commonly used for treating the erectile dysfunction and pulmonary arterial hypertension were studied computationally at the DFT (B3LYP/6-311++G**) level. Four possible structures of sildenafil tautomers structures were considered. The geometries and chemical shifts of carbon and nitrogen nuclei were calculated and compared with available experimental data. The theoretical calculations proved to be consistent with experimental data and indicate the same lowest energy sildenafil structure. The energies of the all considered sildenafil tautomers were determined and ranked according to their energy values. This article presents calculations of several properties (aromaticity, atomic charges, atomic energies, intramolecular hydrogen bonding) and discusses their influence on the relative energies of sildenafil tautomers.
