A supramolecular cavitand for selective chromatographic separation of peptides using LC-MS/MS: a combined in silico and experimental approach

The effective separation of a mixed peptide sample has been achieved via a computational strategy towards the bespoke design of a new silica bound supramolecular host capable of selectively interacting with different peptides via their morphology and amino acid functionalities. The experimental and in silico chromatographic behaviour of a sample of mixed peptides on a new co-pillar[4+1]arene bound silica HPLC stationary phase column was compared with RP-C18 and unfunctionalized silica (normal phase) column via liquid chromatography coupled with mass spectrometry (LC-MS/MS) and demonstrates superior separation selectivity and sensitivity for the mixed peptide solution being investigated.