Dynamic self-assembled meso-structures formed across a wide concentration range in aqueous solutions of propranolol hydrochloride.

Hypothesis: Nanoscale characterisation of the self-associated species formed by amphiphilic pharmaceuticals in aqueous solution carries relevance across their entire journey from development through to manufacture - relevant, therefore, not only as regards formulation of the drug products as medicines, but also potentially relevant to their bioavailability, activity, and clinical side effects. Such knowledge and understanding, however, can only be fully secured by applying a range of experimental and theoretical methodologies.

Experiments: Herein, we apply a synergistic combination of solubility, surface tension, SANS, NMR and UV spectroscopic studies, together with MD simulation and QM calculations, to investigate the meso-structures of propranolol hydrochloride aggregates in bulk aqueous solutions, at concentrations spanning 2.

pH-Dependent Conformational Plasticity of Monoclonal Antibodies at the SiO/Water Interface: Insights from Neutron Reflectivity and Molecular Dynamics.

Investigating the molecular conformations of monoclonal antibodies (mAbs) adsorbed at the solid/liquid interface is crucial for understanding mAb solution stability and advancing the development of mAb-based biosensors. This study examines the pH-dependent conformational plasticity of a human IgG1k mAb, COE-3, at the SiO/water interface under varying pH conditions (pH 5.5 and 9).

Modulating lipid bilayer permeability and structure: Impact of hydrophobic chain length, C-3 hydroxyl group, and double bond in sphingosine.

Sphingosine, an amphiphilic molecule, plays a pivotal role as the core structure of sphingolipids, essential constituents of cell membranes. Its unique capability to enhance the permeability of lipid membranes profoundly influences crucial life processes. The molecular structure of sphingosine dictates its mode of entry into lipid bilayers and governs its interactions with lipids, thereby determining membrane permeability.

Understanding interactions of plasticisers with a phospholipid monolayer.

The use of DEHP (diethylhexyl phthalate) is now banned for most applications in Europe; the exception is for blood bags, where its toxicity is overshadowed by its ability to extend the storage life of red blood cells. Another plasticiser, BTHC (butanoyl trihexyl citrate), is used in paediatric blood bags but does not stabilise blood cells as effectively. Interactions between plasticisers and lipids are investigated with a phospholipid, DMPC, to understand the increased stability of blood cells in the presence of DEHP as well as bioaccumulation and identify differences with BTHC.

N-Rich Bilayer Solid Electrolyte Interphase toward Highly Reversible Lithium Metal Batteries.

Continuous lithium (Li)/electrolyte interfacial reactions and uncontrollable Li dendrites severely hamper the application of paradigmatic Li metal batteries (LMBs). Aiming to address the above-mentioned crucial issues, N-rich polymer-inorganic bilayers at the Li/electrolyte interface are designed via nitrate-rich electrolytes, achieving high-energy-density and long-lifespan LMBs. The inner layer of LiN favors rapid and uniform Li deposition, while the outer layer of N-containing flexible polymers facilitates uniform Li distribution at the interlayer and accommodates volume changes during cycling.

Self-Assembling Anti-Freezing Lamellar Nanostructures in Subzero Temperatures.

The requirement for cryogenic supramolecular self-assembly of amphiphiles in subzero environments is a challenging topic. Here, the self-assembly of lamellar lyotropic liquid crystals (LLCs) are presented to a subzero temperature of -70 °C. These lamellar nanostructures are assembled from specifically tailored ultra-long-chain surfactant stearyl diethanolamine (SDA) in water/glycerol binary solvent.

Structure and interaction of therapeutic proteins in solution: a combined simulation and experimental study.

The aggregation of therapeutic proteins in solution has attracted significant interest, driving efforts to understand the relationship between microscopic structural changes and protein-protein interactions determining aggregation processes in solution. Additionally, there is substantial interest in being able to predict aggregation based on protein structure as part of molecular developability assessments. Molecular Dynamics provides theoretical tools to complement experimental studies and to interrogate and identify the microscopic mechanisms determining aggregation.

Evidence for an L phase in ternary deep eutectics: composition-induced L-to-L transition of AOT.

Pure and hydrated deep eutectic solvents (DES) are proposed to form self-assembled nanostructures within the fluid bulk, similar to the bicontinuous L phase common for ionic liquids (ILs). Labelled choline chloride : urea : water DES were measured using small-angle neutron scattering (SANS), showing no long-range nanostructure. However, solutions of the surfactant AOT in this DES yielded scattering consistent with the L "sponge" phase, which was fitted using the Teubner-Strey model.

Pathogenicity and epidemiological survey of fowl adenovirus in Shandong Province from 2021 to 2022.

In recent years, the poultry industry had been markedly affected by adenoviral diseases such as hydropericardium syndrome and inclusion body hepatitis caused by fowl adenovirus (FAdV), which have become increasingly prevalent in China. Shandong Province, China, is an important area for poultry breeding where various complex and diverse FAdV serotypes were isolated. However, the dominant strains and their pathogenic characteristics are not yet reported.

Competitive Adsorption of a Monoclonal Antibody and Nonionic Surfactant at the PDMS/Water Interface.

Interfacial adsorption of monoclonal antibodies (mAbs) can cause structural deformation and induce undesired aggregation and precipitation. Nonionic surfactants are often added to reduce interfacial adsorption of mAbs which may occur during manufacturing, storage, and/or administration. As mAbs are commonly manufactured into ready-to-use syringes coated with silicone oil to improve lubrication, it is important to understand how an mAb, nonionic surfactant, and silicone oil interact at the oil/water interface.

Surfactant induced gelation of TEMPO-oxidized cellulose nanofibril dispersions probed using small angle neutron scattering.

In this work, we studied TEMPO-oxidized cellulose nanofibril (OCNF) suspensions in the presence of diverse surfactants. Using a combination of small angle neutron scattering (SANS) and rheology, we compared the physical properties of the suspensions with their structural behavior. Four surfactants were studied, all with the same hydrophobic tail length but different headgroups: hexaethylene glycol mono-n-dodecyl ether (CEO, nonionic), sodium dodecyl sulfate (SDS, anionic), cocamidopropyl betaine (CapB, zwitterionic), and dodecyltrimethylammonium bromide (DTAB, cationic).

Acidification-Induced Structure Evolution of Lipid Nanoparticles Correlates with Their Gene Transfections.

The rational design of lipid nanoparticles (LNPs) for enhanced gene delivery remains challenging because of incomplete knowledge of their formulation-structure relationship that impacts their intracellular behavior and consequent function. Small-angle neutron scattering has been used in this work to investigate the structure of LNPs encapsulating plasmid DNA upon their acidification (from pH 7.4 to 4.

Effect of surfactants on the thermoresponse of PNIPAM investigated in the brush geometry.

Hypothesis: Anionic surfactants have been reported to interact with poly(N-isopropyl acrylamide) (PNIPAM), suppressing its thermoresponse. Scattering and NMR studies of the anionic sodium dodecylsulfate (SDS) system propose that the PNIPAM-surfactant interaction is purely hydrophobic. However, prior phenomenological investigations of a range of surfactant identities (anionic, cationic, nonionic) show that only anionic surfactants affect the thermoresponse and conformation of PNIPAM, implying that the hydrophilic head-group also contributes.

Epidemiological survey of PRRS and genetic variation analysis of the ORF5 gene in Shandong Province, 2020-2021.

Since the rise of porcine reproductive and respiratory syndrome virus (PRRSV) in China, mutations have occurred regularly. In particular, the emergence of HP-PRRSV has significantly improved the pathogenicity of PRRSV. It has brought huge economic losses to the Chinese pig farming industry.

Structural investigation of sulfobetaines and phospholipid monolayers at the air-water interface.

Mixtures of sulfobetaine based lipids with phosphocholine phospholipids are of interest in order to study the interactions between zwitterionic surfactants and the phospholipids present in cell membranes. In this study we have investigated the structure of mixed monolayers of sulfobetaines and phosphocholine phospholipids. The sulfobetaine used has a single 18-carbon tail, and is referred to as SB3-18, and the phospholipid used is DMPC.

Understanding the Stabilizing Effect of Histidine on mAb Aggregation: A Molecular Dynamics Study.

Histidine, a widely used buffer in monoclonal antibody (mAb) formulations, is known to reduce antibody aggregation. While experimental studies suggest a nonelectrostatic, nonstructural (relating to secondary structure preservation) origin of the phenomenon, the underlying microscopic mechanism behind the histidine action is still unknown. Understanding this mechanism will help evaluate and predict the stabilizing effect of this buffer under different experimental conditions and for different mAbs.

Small-angle neutron scattering from mixtures of long- and short-chain 3-alkyl-1-methyl imidazolium bistriflimides.

The preparation of mixtures of ionic liquids (ILs) represents an attractive strategy to tune their properties, an important aspect of which is to understand how the structure of the bulk varies with composition. In this study, small-angle neutron scattering (SANS) was used to probe mixtures of methylimidazolium-based ionic liquids [Cmim][TfN] with [Cmim][TfN]) ( = 4, 6, 8 and 10) and of [Cmim][TfN] with [Cmim][TfN] ( = 2, 4, 6 and 8). Mixtures were prepared in both contrasts, which is to say that one component would be fully hydrogenated while the other was fully deuterated, and .

Structural features of interfacially adsorbed acyl-l-carnitines.

Hypothesis: Acyl-l-carnitines (CLCs) are potentially important as biosurfactants in drug delivery and tissue engineering due to their good biocompatibility. However, little is currently known about the basic interfacial behavior underlying their technological applications. Following our previous characterization of their solution aggregation and adsorption at the air/water interface, this work examines how they adsorb at the hydrophilic solid/liquid interface.

In-Membrane Nanostructuring of Cationic Amphiphiles Affects Their Antimicrobial Efficacy and Cytotoxicity: A Comparison Study between a De Novo Antimicrobial Lipopeptide and Traditional Biocides.

Cationic biocides have been widely used as active ingredients in personal care and healthcare products for infection control and wound treatment for a long time, but there are concerns over their cytotoxicity and antimicrobial resistance. Designed lipopeptides are potential candidates for alleviating these issues because of their mildness to mammalian host cells and their high efficacy against pathogenic microbial membranes. In this study, antimicrobial and cytotoxic properties of a de novo designed lipopeptide, CH(CH)CO-Lys-Lys-Gly-Gly-Ile-Ile-NH (CKKGGII), were assessed against that of two traditional cationic biocides CTAB ( = 12 and 14), with different critical aggregation concentrations (CACs).

Contrasting impacts of mixed nonionic surfactant micelles on plant growth in the delivery of fungicide and herbicide.

Hypothesis: Nonionic alkyl ethoxylate surfactants are widely used in agrochemicals to facilitate the permeation of systemic herbicides and fungicides across the plant waxy film. Industrial grade surfactants are often highly mixed and how the mixing affects their interactions with pesticides and wax films remains largely unexplored. A better understanding could enable design of mixed nonionic surfactants for herbicides and fungicides to maximize their efficiency and reduce wastage whilst controlling their impact on plant wax films.

Strong synergistic interactions in zwitterionic-anionic surfactant mixtures at the air-water interface and in micelles: The role of steric and electrostatic interactions.

Hypothesis: The milder interaction with biosystems makes the zwitterionic surfactants an important class of surfactants, and they are widely used in biological applications and in personal care formulations. An important aspect of those applications is their strong synergistic interaction with anionic surfactants. It is anticipated that the strong interaction will significantly affect the adsorption and self-assembly properties.

How do chain lengths of acyl-l-carnitines affect their surface adsorption and solution aggregation?

Hypothesis: l-carnitines in our body systems can be readily converted into acyl-l-carnitines which have a prominent place in cellular energy generation by supporting the transport of long-chain fatty acids into mitochondria. As biocompatible surfactants, acyl-l-carnitines have potential to be useful in technical, personal care and healthcare applications. However, the lack of understanding of the effects of their molecular structures on their physical properties has constrained their potential use.