▎ 摘　　要

Migraine headaches are one of the most serious disorders. Sumatriptan, the selective agonist of the 5-HT1(B/D), receptor, is the first choice for the treatment of migraine attacks that its oral bioavailability is less than 15%. The aim is to prepare and evaluate a new soluble oral film formulation of sumatriptan for the rapid treatment of migraine attacks and cluster headaches. In this study, simulated and evaluated a fast-dissolving film from sumatriptan by nano-graphene oxide (NGO) and its composite with polyethylene glycol polymer (NGO/PEG). After simulating and optimizing the structure of the NGO and its polymeric composite, it was used for loading the sumatriptan drug and was investigating the best conditions for achieving maximum amount and efficiency of drug loading. According to the structure of the NGO, there are three probabilities of interaction with the drug; the carboxyl group has more dipole moment (DM = 3.88D), more negative Gibbs energy (-5126.40 a.u.) and more entropy (1239.47 J.K-1.mol(-1)), so it shows a greater tendency to interact with polymer and drug. The secondary amine on sumatriptan (I-C) is more inclined to interact with the nano-surface of NGO and NGO/PEG. The results show, the composition of NGO/PEG has in more favorable structural and thermodynamic properties and drug absorption and release were better than NGO surface. The structural polarization of drug interaction with the nanocomposite is more than the nano-graphene oxide (DMNGO@Sumatriptan = 3.31D and DMNGO/PEG@ Sumatriptan = 9.62D). In totality, the properties of NGO and NGO/PEG nano-particles including easy synthesis and low-cost, low toxicity, unique shape, and geometry, ability to load biomaterials high, causes improve loading, release, and orientation of drug.