Alprazolam (Alp) is from a class of medications known as benzodiazepine, producing anti-anxiety effects. There are some ways to increase the effectiveness of this medication, one of which is the use of common drugs such as graphene metal oxides and fullerenes. The active chemical sites of alprazolam are of great importance in biological media. The present paper performs a theoretical investigation of the interaction of medication (Alp) and functionalized fullerene (C32) with OH and SH (F-OH and F-SH) as nanocarriers. These interactions are studied by density functional theory (DFT) estimations in the gas phase. Conjugation of alprazolam chemical active sites to each other is carried out considering the functional group position on fullerene (OH & SH). The Fullerene/Alprazolam complexes (F/Alp) showed negative values for adsorption energies, indicating the possibility of the Alp molecule adsorption process on the surface of fullerene energetically. Calculation of the electronic parameters was performed to characterize the molecule reactivity. Based on the obtained results, chemical activity, molecule active sites, and chemical parameters were essential factors in reaction participation.