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The current paper experimentally and theoretically investigates Anti-HIV medication Azidothymidine (AZT) interactions with Non-functionalized single-walled nanotube (5, 5) (NT) and functionalized nanotube NTCOOH. All calculations were done using a B3LYP hybrid density function and the basic function 6-31G(d,p )in the gas and solution phase and polarization of the continuum model (PCM) was used for solvent effects, also covalent and non-covalent capture of the medicine was studied on the SWNT. The computational results of bond interactions were studied through the NH, using pure Anti-HIV medication Azidothymidine (AZT) and its interaction with String and Ultrasonic methods with the nanotubes as well as taking advantage of FTIR and XRD spectroscopy methods. Two covalent and two non-covalent configurations were studied in solution phase.Binding energy in non-covalent capture depends on the group on the CNT. The most powerful complex from non-covalent configuration is created when there is an interaction between Zidovudine and SWNT through the NH group. Molecular quantum descriptors likehardness and chemical potential and AIM studies show the nature and absorption of medicine on SWNT. A comparison between FT-IR spectrum of Azidothymidine (AZT) and medication combination with sonicated functionalized nanotubes shows that the peak has reduced significantly at3462cm-1 that may indicate the interaction between acidic factor and the combination of Azidothymidine N-H. Acidic functionalized nanotubes peak is clearly observed in FT-IR spectrum of medication combination with functionalized nanotubes in absence of waves that is overlapped with the combination of Azidothymidine N-H peak. In these circumstances, there was no possibility of interaction between medication combination and functionalized nanotubes. In XRD spectrum, Azidothymidine peaks have been sharp prior to being sonicated with carbon nanotubes, but peaks have been reduced in sharpness after interactions with carbon nanotubes in non-functionalized mode and functionalized nanotubes. Carbon nanotubes in non-functionalized mode Azidothymidine spectrum  shows the minimum reduction in sharpness and differences with pure Azidothymidine, however the differences in peaks intensity is higher in  Azidothymidine spectrum  and functionalized carbon nanotubes that is as a result of higher interactions between the two and the evenly distributed medication.