Theoretical investigation of the molecular structure and molecular docking of naratriptan

Abstract

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.