Separation of ibuprofen drugs enantiomers by using chiral carbon nanotube with molecular dynamics simulation

Background: The separation of drug enantiomers in the pharmaceutical industry is of great importance since most organic compounds are chiral. The main purpose of this study was to calculate the binding energy of ibuprofen isomers interacting with the CNT, according to various adsorption configurations. Moreover, we have evaluated the performance of (16.4) chiral carbon nanotube for separation of ibuprofen enantiomers. Also, the interaction between R- and S-isomers of ibuprofen with the outer surface and internal sidewall of chiral CNT was investigated. Materials and methods: The performance of (16.4) carbon nanotube has been evaluated for separation of ibuprofen enantiomers using molecular dynamics simulation. Quantum computations were also utilized, optimizing the molecular structure of the drug and the amount of charge of each atom in the ibuprofen enantiomers. Results: The energy difference between the left and right-handed enantiomers inside the (16.4) carbon nanotube was equal to 0.5 eV (11.5 kcal/mol), while the adsorbed enantiomers on the outer surface of nanotube did not differ in energy. Conclusion: The results of this study showed that there was a sufficient difference between the adsorption energy of the enantiomers adsorbed inside the (16.4) chiral carbon nanotube; therefore we can anticipate this nanotube will work effectively in the process of separating drug enantiomers.