Theoretical investigation of the molecular structure and molecular docking of naratriptan

Wendolyne López-Orozco; Clara Hilda Rios-Reyes; Luis Humberto Mendoza-Huizar

doi:10.2298/JSC191229025L

PDF (2,628 kB) Supplementary Material (5.39 MB)

Published: Oct 30, 2020

DOI: https://doi.org/10.2298/JSC191229025L

Keywords:

triptanes reactivity Fukui docking migraine

Wendolyne López-Orozco

Universidad Autónoma del Estado de Hidalgo. Academic Area of Chemistry. Carretera Pachuca-Tulancingo Km. 4.5 Mineral de la Reforma, Hgo. México

Clara Hilda Rios-Reyes

Universidad Lasalle Pachuca, Calle Belisario Domínguez 202, Centro, 42000 Pachuca de Soto, Hgo. México

Luis Humberto Mendoza-Huizar

Universidad Autónoma del Estado de Hidalgo. Academic Area of Chemistry. Carretera Pachuca-Tulancingo Km. 4.5 Mineral de la Reforma, Hgo. México

http://orcid.org/0000-0003-2373-4624

Abstract

: In this work, a computational chemical study of the naratriptan was carried out at the X/DGDZVP (where X = B3LYP, M06, M06L and wB97XD) 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.

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How to Cite

[1]

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., vol. 85, no. 10, pp. 1291–1301, Oct. 2020.

Issue

Vol. 85 No. 10 (2020)

Section

Theoretical Chemistry

Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution license 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.

Clara Hilda Rios-Reyes, Universidad Lasalle Pachuca, Calle Belisario Domínguez 202, Centro, 42000 Pachuca de Soto, Hgo. México

Universidad Lasalle Pachuca, Professor

Luis Humberto Mendoza-Huizar, Universidad Autónoma del Estado de Hidalgo. Academic Area of Chemistry. Carretera Pachuca-Tulancingo Km. 4.5 Mineral de la Reforma, Hgo. México

Academic Area of Chemistry, Researcher

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