Development of a fast screening method for selecting excipients in formulations using MD simulations, NMR and microscale thermophoresis

Development of peptide therapeutics generally involves screening excipients that inhibit peptide-peptide interactions, hence aggregation, and improve stability. We used the therapeutic plectasin to develop a fast method combines microscale thermophoresis titration assays molecular dynamics simulations relatively rank with respect binding affinity study key peptide-excipient interaction hotspots on level, respectively. Additionally, 1 H- 13 C-HSQC NMR experiments were performed validate approach. The results are in qualitative agreement from demonstrating this approach can be reliably applied other peptides proteins as predict possible excipient sites.