Density Functional Theory Calculations of Functionalized Carbon Nanotubes with Metformin as Vehicles for Drug Delivery

Document Type: Research Paper


Department of Chemistry Shahreza Branch Islamic Azad University, Shahreza, Iran


Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has been devoted on functionalization of carbon nanotube s ( CNT s).In this paper, we reported the effects of covalently binding isoniazid, an metformin molecule to functionalized carbon nanotube. In this work, binding energies, energies of solvation, computational-chemistry molecule descriptors with use density function theory(DFT) method and 6-31G*,6-31G** basis set were calculated. The results show to covalently bind isoniazid to functionalized carbon nanotubes suitable for carrier’s metformin molecule. We have performed DFT calculations for f-SWCNTs in order to assess their roles as nanovectors for drug delivery of metformin.