investigating the ibuprofen chiral forms interactions with single wall carbon nanotube

the aim of this study is investigating the transport mechanism of ibuprofen chiral isomers inside singlewall carbon nano tube (swcnt) using mathematical modeling. to achieve this goal, molecular dynamicssimulation has been performed to evaluate the interactions of ibuprofen isomers with swcnt in an aqueoussolution. results show that both chiral forms of ibuprofen molecules enter and remain inside swcnt fromtheir methyl side chains and their movement is not along the centerline of the tube. the distance of theclosest atom of the drug molecule from swcnt surface is around 2.26a˚. a tilted angle between ibuprofenmolecule and internal surface of swcnt is detected to be around 34◦. moreover, these ibuprofen chiralforms interact to each other from their carboxylic side chain. this causes ibuprofen fluctuation insideswcnt around the tube axis. also, calculated results do not show any significant differences betweenselectivity of swcnt toward r- and s- chiral forms of ibuprofen molecule. this confirms that both ibuprofenchiral forms have the same transport mechanism inside swcnt.