Cyclotides are plant-based peptides with exceptional stability that has rendered them amenable for fine tuning for development of pharmaceutical therapies and environmentally friendly pesticides. The self-aggregation and membrane binding features of cyclotides are at the center of their widespread applications. In this study, cyclotides from locally grown plants are extracted with traditional (chloroform) and green solvents (Glutamic acid/Choline chloride) to determine the morphology of self-aggregation (fibers, rods or tubules). In addition, hybrid molecular-dynamics and Monte-Carlo simulations are used to elucidate the molecular details of supramolecular structures of cyclotides and the impact on their interactions with lipid bilayers. Our preliminary data, indicate strong electrostatic associations between lipid (POPE, POPC, and POPG) headgroups with dipolar residues (VAL, ASN, THR, GLU, TRP ) on representative cyclotide kalata B1. This points to surface interactions that promote peptide distribution similar to the carpet model mechanism of interaction of linear peptides.

Extraction, purification and characterization of the interaction between cyclotide and cyclotide aggregates with lipid bilayers

ACS Fall 2021

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