Study of Cyclic Non-Ribosomal Peptides Fragmentation Patterns Obtained Through Tandem Mass Spectrometry (MS/MS)

Nonribosomal peptides (NRP) are secondary metabolites produced by large multi-enzymatic complexes known as Nonribosomal Peptides Synthetases (NRPS). These short oligomers are synthetised in a variety of microorganisms such as bacteria and fungi. They are known for having a vast spectrum of biological activities and pharmaceutical applications, including antibiotic, antitumor and immunosuppressant activities. Mass Spectrometry (MS) is the method of choice for the study of these biomolecules. However the analysis of NRPs is a complex and laborious task due to their unusual structure and composition. Therefore we developed a java application, called NoriCype, with the aim of laying the foundations for a larger bioinformatics platform dedicated to the discovery of new antimicrobial drugs and biosurfactants. It consists of a set of three tools (fragmentation, matching, scoring) designed for the identification of cyclic nonribosomal peptides in tandem mass spectra and two unique visualization methods. These methods allow to quickly identify the peptide bonds that are more likely to be cleaved during the dissociation process of a tandem mass spectrometry (MS/MS) experiment .