Self-assembly mechanisms of cyclic peptide nanotubes in the presence of water molecules; study of hydrogen bonding, aggregation and Mir-210 gene delivery

Abstract

Self-assembling cyclic peptides are a type of bioinspired supramolecular building blocks. They have the ability to stack together, forming supramolecular cyclic peptide nanotubes. This stacking is driven by β-sheet-like hydrogen bonding. In general, a single hydrogen bond is not strong enough to form ordered supramolecular structures. However, when multiple hydrogen bonds are aligned and built into arrays, they exhibit increased strength and directionality. This enables the formation of well-defined and organized supramolecular structures. The continuous advancements in understanding cyclic peptides and their unique properties open new doors for their application in functional materials, ion transport channels, and drug delivery systems, including gene therapy. When it comes to gene therapy, which involves introducing genetic material into cells to treat or prevent diseases, delivery systems play a crucial role. The use of cyclic peptides in these delivery systems can enhance the stability, specificity, and cellular uptake of the therapeutic cargo, thereby improving the overall success of gene therapy treatments. Hydrogen bond formation makes the cyclic peptide nanotube more stable and has an important role in its formation. The number of hydrogen bonds between cyclic peptides is 117 on average during the simulation time of 200 ns. Also, hydrogen bonds formation between Mir-210 and cyclic peptide nanotube during the simulation time observed which is an average of 17 bonds.