I nteraction of Oxazepam drug and sin gle-wall ca rbon nanotubes: A theoretical study

Carbon nanotubes (CNTs) biomedical can be used i n drug delivery systems because of their mecha nical and chemical sta bility. There are a numb er of studies of nanost ructures and their ability to distribu te peptides, DNA frag ments, and other subs tances [۱,۲]. Oxazepa m [۳] (serax; chemical name, (R S)-۷-chloro-۱,۳-dihydr o-۳-hydroxy-۵-۲H-۱,۴-benzodiazepe ne-۲, C۱۵H۱۱Cl N۲O۲ ) b elongs to a group of drugs called benzodiazepines. It used for the treatment of an xiety and insomnia. In this work, we investigated interaction betwee n oxazepam and CNTs (۷,۰) / (۴,۴ ) with den sity functio nal theory. To evaluate the interaction between the CNTs and oxazepam, four active sites of oxazepam: Cl, hydroxyl oxygen, h ydroxyl hydrogen and c arbonyl oxygen groups as well as several sites of the ext erior CNTs were consi dered. Adsorption energies, equilibrium distance s, charge tr ansfers, densities of states (DOS), for the performance of carbon nanotubes (۷,۰)/(۴,۴) as oxazepam carriers has been studied.

کلیدواژه ها:

Drug delivery ، Ox azepam ، Si ngle wall carbon nanotubes ، DFT.