In Silico Study on the Structure of Novel Natural Bioactive Peptides
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Antimicrobial peptides (AMPs) are an abundant and diverse group of molecules produced by many tissues and cell types in a variety of invertebrate, plant and animal species in contact with infectious microorganisms. They play a crucial role as mediators of the primary host defense against microbial invasion. The characteristics, the broad spectrum and largely nonspecific activity of the antimicrobial peptides qualify them as possible candidates for therapeutic alternatives against multi-resistant bacterial strains.
AMPs come in nature in the form of multicomponent secretory fluids that exhibit certain biological activity. For development of biologicals with some predesignated properties separation of the individual components, their purification and activity analysis are needed. In silico experiments are designed to speedup the identification of the active components in these substances, understanding of their structural specifics and biodynamics.
Here we present the first results of a pilot in silico study on the primary structure formation of newly identified in the mucus of molluscs representatives peptides, as a prerequisite for understanding the possible role of complexation for their biological activity.
KeywordsAntimicrobial peptides Mass spectrometry Primary structure Molecular modelling Folding
This work was supported in part by the Bulgarian Ministry of Education and Science (Grant D01-217/30.11.2018) under the National Research Programme “Innovative Low-Toxic Bioactive Systems for Precision Medicine (BioActiveMed)” approved by DCM # 658/14.09.2018 and by the Bulgarian Science Fund (Grant KP-06-OPR 03-10/2018). Computational resources were provided by the HPC Cluster at the Faculty of Physics at Sofia University “St. Kl. Ohridski”.
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