The aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside single wall carbon nano tube (SWCNT) using mathematical modeling. To achieve this goal, molecular dynamics simulation has been performed to evaluate the interactions of ibuprofen isomers with SWCNT in an aqueous solution. Results show that both chiral forms of ibuprofen molecules enter and remain inside SWCNT from their methyl side chains and their movement is not along the centerline of the tube. The distance of the closest atom of the drug moleculeibuprofen molecule and internal surface of SWCNT is detected to forms interact to each other from their carboxylic side chain. This causes ibuprofen selectivity of SWCNT toward R- and S- chiral forms of ibuprofen molecule. This chiral forms have the same transport mechanism inside SWCNT.

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