Theoretical investigation of the molecular structure and molecular docking of naratriptan
In this work, a computational chemical study of the naratriptan was carried out at the X/DGDZVP (where X = B3LYP, M06, M06L and B97XD) level of theory, the results suggest the existence of two possible conformers in the aqueous phase. The evaluation of the global and local reactivity descriptors in...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Serbian Chemical Society
2020-01-01
|
| Series: | Journal of the Serbian Chemical Society |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51392000025L.pdf |
| _version_ | 1819240846629797888 |
|---|---|
| author | López-Orozco Wendolyne Rios Reyes Clara Hilda Mendoza Huizar Luis Humberto |
| author_facet | López-Orozco Wendolyne Rios Reyes Clara Hilda Mendoza Huizar Luis Humberto |
| author_sort | López-Orozco Wendolyne |
| collection | DOAJ |
| description | In this work, a computational chemical study of the naratriptan was carried out at the X/DGDZVP (where X = B3LYP, M06, M06L and B97XD) level of theory, the results suggest the existence of two possible conformers in the aqueous phase. The evaluation of the global and local reactivity descriptors indicates that both conformers show the same chemical behaviour. The docking studies reveal that both conformers bind to TYR359 residue of the 5HT1B receptor. Also, the first conformer binds to the receptor through THR209 and THR213 while the second one through THR209 and SER 212. |
| first_indexed | 2024-12-23T14:14:30Z |
| format | Article |
| id | doaj.art-e9d510960a924f69ac64874f174828e0 |
| institution | Directory Open Access Journal |
| issn | 0352-5139 1820-7421 |
| language | English |
| last_indexed | 2024-12-23T14:14:30Z |
| publishDate | 2020-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj.art-e9d510960a924f69ac64874f174828e02022-12-21T17:43:57ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212020-01-0185101291130110.2298/JSC191229025L0352-51392000025LTheoretical investigation of the molecular structure and molecular docking of naratriptanLópez-Orozco Wendolyne0Rios Reyes Clara Hilda1Mendoza Huizar Luis Humberto2Universidad Autónoma del Estado de Hidalgo, Academic Area of Chemistry, Hgo., MéxicoUniversidad Lasalle Pachuca, Calle Belisario Domínguez, Pachuca de Soto, Hgo. MéxicoUniversidad Autónoma del Estado de Hidalgo, Academic Area of Chemistry, Hgo., MéxicoIn this work, a computational chemical study of the naratriptan was carried out at the X/DGDZVP (where X = B3LYP, M06, M06L and B97XD) level of theory, the results suggest the existence of two possible conformers in the aqueous phase. The evaluation of the global and local reactivity descriptors indicates that both conformers show the same chemical behaviour. The docking studies reveal that both conformers bind to TYR359 residue of the 5HT1B receptor. Also, the first conformer binds to the receptor through THR209 and THR213 while the second one through THR209 and SER 212.http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51392000025L.pdftriptanesreactivityfukuidockingmigraine |
| spellingShingle | López-Orozco Wendolyne Rios Reyes Clara Hilda Mendoza Huizar Luis Humberto Theoretical investigation of the molecular structure and molecular docking of naratriptan Journal of the Serbian Chemical Society triptanes reactivity fukui docking migraine |
| title | Theoretical investigation of the molecular structure and molecular docking of naratriptan |
| title_full | Theoretical investigation of the molecular structure and molecular docking of naratriptan |
| title_fullStr | Theoretical investigation of the molecular structure and molecular docking of naratriptan |
| title_full_unstemmed | Theoretical investigation of the molecular structure and molecular docking of naratriptan |
| title_short | Theoretical investigation of the molecular structure and molecular docking of naratriptan |
| title_sort | theoretical investigation of the molecular structure and molecular docking of naratriptan |
| topic | triptanes reactivity fukui docking migraine |
| url | http://www.doiserbia.nb.rs/img/doi/0352-5139/2020/0352-51392000025L.pdf |
| work_keys_str_mv | AT lopezorozcowendolyne theoreticalinvestigationofthemolecularstructureandmoleculardockingofnaratriptan AT riosreyesclarahilda theoreticalinvestigationofthemolecularstructureandmoleculardockingofnaratriptan AT mendozahuizarluishumberto theoreticalinvestigationofthemolecularstructureandmoleculardockingofnaratriptan |