Theoretical investigation of the molecular structure andmolecular docking of naratriptan
Mendoza Huizar, Luis Humberto
2020
W. López-Orozco, C. H. Rios-Reyes, and L. H. Mendoza-Huizar, Theoretical investigation of the molecular structure and molecular docking of naratriptan, J. Serb. Chem. Soc. 2020, , vol. 85, no. 10, pp. 1291?1301. https://doi.org/10.2298/JSC191229025L
Abstract
In this work, a computational chemical study of the naratriptan wascarried out at the X/DGDZVP (where X = B3LYP, M06, M06L and ?B97XD)level of theory, the results suggest the existence of two possible conformers inthe aqueous phase. The evaluation of the global and local reactivity descriptorsindicates that both conformers show the same chemical behaviour. The docking studies reveal that both conformers bind to TYR359 residue of the 5HT1Breceptor. Also, the first conformer binds to the receptor through THR209 andTHR213 while the second one through THR209 and SER 212.