Exploring Cyclic Peptide Nanotube Stability Across Diverse Lipid Bilayers and Unveiling Water Transport Dynamics.

Cyclic Peptide Nanotubes (CPNTs) have emerged as compelling candidates for various applications, particularly as nanochannels within lipid bilayers. In this study, the stability of two CPNTs, namely 8 × [(Cys-Gly-Met-Gly)2] and 8 × [(Gly-Leu)4], are comprehensively investigated across different lipid bilayers, including 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), a mixed model membrane (POPE/POPG), and a realistic yeast model membrane. The results demonstrate that both CPNTs maintain their tubular structures in all lipid bilayers, with [(Cys-Gly-Met-Gly)2] showing increased stability over an extended period in these lipid membranes. The insertion of CPNTs shows negligible impact on lipid bilayer properties, including area per lipid, volume per lipid, and bilayer thickness. The study demonstrates that the CPNT preserves its two-line water movement pattern within all the lipid membranes, reaffirming their potential as water channels. The MSD curves further reveal that the dynamics of water molecules inside the nanotube are similar for all the bilayer systems with minor differences that arise due to different lipid environments.

Hydrophobic Deep Eutectic Solvents as Greener Substitutes for Conventional Extraction Media: Examples and Techniques.

Deep eutectic solvents (DESs) are multicomponent designer solvents that exist as stable liquids over a wide range of temperatures. Over the last two decades, research has been dedicated to developing noncytotoxic, biodegradable, and biocompatible DESs to replace commercially available toxic organic solvents. However, most of the DESs formulated until now are hydrophilic and disintegrate via dissolution on coming in contact with the aqueous phase. To expand the repertoire of DESs as green solvents, hydrophobic DESs (HDESs) were prepared as an alternative. The hydrophobicity is a consequence of the constituents and can be modified according to the nature of the application. Due to their immiscibility, HDESs induce phase segregation in an aqueous solution and thus can be utilized as an extracting medium for a multitude of compounds. Here, we review literature reporting the usage of HDESs for the extraction of various organic compounds and metal ions from aqueous solutions and absorption of gases like CO2. We also discuss the techniques currently employed in the extraction processes. We have delineated the limitations that might reduce the applicability of these solvents and also discussed examples of how DESs behave as reaction media. Our review presents the possibility of HDESs being used as substitutes for conventional organic solvents.

Influence of salt and temperature on the self-assembly of cyclic peptides in water: a molecular dynamics study.

It is found in the literature that cyclic peptides (CPs) are able to self-assemble in water to form cyclic peptide nanotubes (CPNTs) and are used extensively in the field of nanotechnology. Several factors influence the formation and stability of these nanotubes in water. However, an extensive study of the contribution of several important factors is still lacking. The purpose of this study is to explore the effect of temperature and salt (NaCl) on the association tendency of CPs. Furthermore, the self-association behavior of CPs in aqueous solutions at various temperatures is also thoroughly discussed. Cyclo-[(Asp-D-Leu-Lys-D-Leu)2] is considered for this study and a series of classical molecular dynamics (MD) simulations at three different temperatures, viz. 280 K, 300 K, and 320 K, both in pure water and in NaCl solutions of different concentrations are carried out. The calculations of radial distribution functions, preferential interaction parameters, cluster formation and hydrogen bonding properties suggest a strong influence of NaCl concentration on the association propensity of CPs. Low NaCl concentration hinders CP association while high NaCl concentration facilitates the association of CPs. Besides this, the association of CPs is found to be enhanced at low temperature. Furthermore, the thermodynamics of CP association is predominantly found to be enthalpy driven in both the presence and absence of salt. No crossover between enthalpy and entropy in CP association is observed. In addition, the MM-GBSA method is used to investigate the binding free energies of the CP rings that self-assembled to form nanotube like structures at all three temperatures.