TY - JOUR AU - López-Orozco, Wendolyne AU - Rios-Reyes, Clara Hilda AU - Mendoza-Huizar, Luis Humberto PY - 2020/10/30 Y2 - 2024/03/28 TI - Theoretical investigation of the molecular structure and molecular docking of naratriptan JF - Journal of the Serbian Chemical Society JA - J. Serb. Chem. Soc. VL - 85 IS - 10 SE - Theoretical Chemistry DO - 10.2298/JSC191229025L UR - https://www.shd-pub.org.rs/index.php/JSCS/article/view/8934 SP - 1291–1301 AB - :<em> </em>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. ER -