A supramolecular cavitand for selective chromatographic separation of peptides using LC-MS/MS: a combined 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...

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Bibliographic Details
Published inNew journal of chemistry Vol. 45; no. 1; pp. 141 - 146
Main Authors Mekapothula, Subbareddy, Wonanke, A. D. Dinga, Addicoat, Matthew A, Wallis, John D, Boocock, David J, Cave, Gareth W. V
Format Journal Article
Published 04.01.2021
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Summary: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. The chromatographic separation of proteomic standards via a silica immobilized pillararene cavitand has been designed in silico using host-guest binding energy studies and realized experimentally to selectively interact with peptides.
Bibliography:10.1039/d0nj03555f
Electronic supplementary information (ESI) available: The interatomic distances for all the 20 complexes from each peptide conformer can be downloaded from http://doi.org/10.5281/zenodo.3995081. See DOI
ISSN:1144-0546
1369-9261
DOI:10.1039/d0nj03555f