Screening of HLA-A2 restricted CTL epitopes using molecular simulation

A new technology has been established to screen CTL epitope by using molecular simulation and molecular dynamics. By using this technology, four peptides of MAGE-2 were screened and further identified by peptide binding assay and cytotoxic assay. Results showed that three candidate peptides had higher affinity to HLA-A2 molecule and were able to pulse CTL activities in vitro in human PBMC. The results indicated that identification of CTL epitopes with computer assistant could overcome the complicated experimental steps, particularly the peptide elution step, and could directly observe peptide-MHC-I compound binding pattern and could be used to screen CTL epitopes quickly.