Recently, there has been a growing concern regarding the increased contamination of water by bacteria. As a result, more attention has been paid to the potential benefits of utilizing nano adsorbents and photocatalysis for water purification. In order to better manipulate the physicochemical properties, it is crucial to gain a comprehensive understanding of the molecular behaviour between nanoparticles and pathogens. This article investigates the various interactions that can occur between Fe3O4-SiO2-TiO2 (FST) nanoparticles and bacterial cells. Moreover, it explores the impact of the SiO2 mid-layer and the governing interaction in the adhesion and degradation processes. In this regard, FST nanoparticles were prepared, and their adhesion behaviour to E. coli bacterial cells was evaluated using extended DLVO (Derjaguin-Landau-Verwey-Overbeek) theory. The following results revealed that the presence of silica transformed FST into a more hydrophobic material with a positively charged surface, thereby enhancing its affinity for bacterial adsorption. Additionally, SiO2 prevented electron/hole recombination. Amongst the various interactions, Lewis acid-base interactions had the greatest influence on the total energy and lacking energy barriers led to irreversible adhesion. Moreover, the presence of an increased number of ·OH groups on the surface resulted in enhanced bactericidal properties of FST, leading to severe damage of E. coli cells through the formation of a greater number of hydrogen bonds on the bacterial surface, which is the basis of the proposed mechanism for destruction of the bacterial structure.

Staphylococcus aureus has posed a huge threat to human health and the economy. Oleuropein has antibacterial activities against various microorganisms but research on its effect on the S. aureus biofilm is limited. This research aimed to estimate the antibiofilm activities of oleuropein against S. aureus. The results suggest that the minimum inhibitory concentration of oleuropein against S. aureus ATCC 25923 was 3 mg/mL. The biomass of biofilms formed on the microplates and coverslips and the viability of bacteria were significantly reduced after the treatment with oleuropein. The scanning electron microscopy observation results indicated that the stacking thickness and density of the biofilm decreased when S. aureus was exposed to oleuropein. It had a bactericidal effect on biofilm bacteria and removed polysaccharides and proteins from mature biofilms. The effects of oleuropein on the biofilm could be explained by a reduction in bacterial secretion of extracellular polymeric substances and a change in bacterial surface hydrophobicity. Based on the above findings, oleuropein has the potential to be used against food pollution caused by S. aureus biofilms.

In this study, Lacticaseibacillus casei XN18 had a remarkable resistant to simulated gastrointestinal conditions, hydrophobicity (38.60%), auto-aggregation (29.80%), co-aggregation (21.10%), adhesion (9.50%), anti-adhesion (24.40-36.90%), antioxidant activity (46.47%), cholesterol assimilation (41.10%), and antimicrobial effect on some pathogenic microorganisms. The modified double layer method, and Enterobacter aerogenes (inhibition zone (IZ) = 9.10 mm) and Listeria monocytogenes (IZ = 14.60 mm) were the most sensitive and resistant pathogens to the probiotic strain. The Lb. casei was sensitive to ciprofloxacin (IZ = 23 mm) and nitrofurantoin (IZ = 25.10 mm), semi-sensitive to imipenem (IZ = 18.80 mm), erythromycin (IZ = 16.90 mm), and chloramphenicol (IZ = 17.90 mm), and resistant to ampicillin (IZ = 9.60 mm) and nalidixic acid (IZ = 9.90 mm). The Lb. casei showed no haemolytic and DNase properties, and it could therefore be used for health-promoting purposes. In the next section, multilayer perceptron (MLP) neural network (NN) and gaussian process regression (GPR) models with k-fold cross validation method were used for predicting the rate of probiotic viability based on three levels of pH and time. The results showed that GPR has the lowest error. The mean absolute percentage error (MAPE), root mean absolute error (RMSE) and coefficient of determination (R2) for GPR and MLP models were 1.49 ± 0.40, 0.21 ± 0.03, 0.98 ± 0.05 and 6.66 ± 0.98, 0.83 ± 0.23 0.82 ± 0.09, respectively. So, the GPR model can be reliably used as a useful method to predict the probiotic viability in similar cases.

Waterborne polyurethane are more eco-friendly materials due to lower volatile organic compounds (VOCs, mainly isocyanates) content than the alternative materials. However, these rich hydrophilic groups polymers have not yet reached good mechanical properties, durability and hydrophobicity behaviors. Therefore, hydrophobic waterborne polyurethane has become a research hotspot, attracting significant attention. In this work, firstly, a novel fluorine-containing polyether P(FPO/THF) was synthesized by cationic ring-opening polymerization of 2-(2,2,3,3-tetrafluoro-propoxymethyl)-oxirane (FPO) and tetrahydrofuran (THF). Secondly, fluorinated polymer P(FPO/THF), isophorone diisocyanate (IPDI) and hydroxy-terminated polyhedral oligomeric silsesquioxane (POSS-(OH)8) were used to prepare a new fluorinated waterborne polyurethane (FWPU). Hydroxy-terminated POSS-(OH)8 was used as a cross-linking agent, while dimethylolpropionic acid (DMPA) and triethylamine (TEA) were used as a catalyst. Four kinds of waterborne polyurethanes (FWPU0, FWPU1, FWPU3, FWPU5) were obtained by adding different contents of POSS-(OH)8 (0%, 1%, 3%, 5%). The structures of the monomers and polymers were verified by 1H NMR and FT-IR, and the thermal stabilities of various waterborne polyurethanes were analyzed by thermogravimetric analyzer (TGA) and differential scanning calorimetry (DSC). As the results, the thermal analysis showed that the FWPU performed the good thermal stability and the glass transition temperature could reach at about -50 °C. The FWPU1 film exhibited that the elongation at break was 594.4 ± 3.6% and the tensile strength at break was 13.4 ± 0.7 MPa, elucidating that the FWPU1 film developed the excellent mechanical properties relative to the alternative FWPUs. Further, the FWPU5 film performed the promising properties, including the higher surface roughness of FWPU5 film (8.41 nm) obtained by the atomic force microscope (AFM) analysis, and the higher value of water contact angle (WCA) at 104.3 ± 2.7°. Those results illustrated that the novel POSS-based waterborne polyurethane FWPU containing a fluorine element could develop the excellent hydrophobicity and mechanical properties.

Covalently-bound organic silicate-aluminum hybrid coagulants (CBHyC) have been shown to efficiently remove low molecular weight organic contaminants from wastewater. However, the interaction dynamics and motivations during the coagulation of contaminant molecules by CBHyC are limited. In this study, a molecular dynamics (MD) simulation showed that CBHyC forms core-shell structure with the aliphatic carbon chains gather inside as a core and the hydrophilic quaternary ammonium-Si-Al complexes disperse outside as a shell. This wrapped structure allowed the coagulant to diffuse into solutions easily and capture target contaminants. The adsorption of anionic organic contaminants (e.g., diclofenac) onto the CBHyC aggregates was driven equally by van der Waals forces and electrostatic interactions. Cationic organic contaminants (e.g., tetracycline) were seldom bound to CBHyC because of substantial repulsive forces between cationic molecules and CBHyC. Neutrally-charged organic molecules were generally bound through hydrophobic interactions. For adenine and thymine deoxynucleotide, representatives of antibiotic resistance genes, van der Waals forces and electrostatic interaction became the dominant driving force with further movement for adenine and thymine, respectively. Driving forces between target contaminant and coagulant directly affect the size and stability of formed aggregate, following the coagulation efficiency of wastewater treatment. The findings of this study enrich the database of aggregation behavior between low molecular weight contaminants and CBHyC and contribute to further and efficient application of CBHyC in wastewater treatment.

By dissolving copper chloride in [Bmim]Cl (1-butyl-3-methylimidazolium chloride), chloride ions can coordinate with copper ions and form [CuCl4]2-, thereby inducing the solution being hydrophobic. In the present work, hydrogen bonds between [Bmim]+ and anions are analyzed and discussed by two-dimensional correlation spectroscopy. Time-dependent attenuated total reflection spectroscopy (ATR-FTIR) is introduced to monitor the hygroscopic process of [Bmim]2[CuCl4] and [Bmim]Cl in situ. Hygroscopic capacity and rate of [Bmim]2[CuCl4] shrink compared with [Bmim]Cl. The change of water molecular clusters has been studied by second-derivative spectra in the hygroscopic process. The behaviors of water molecular in the two ionic liquids are also distinctive.

BACKGROUND: The importance of aromaticity vs. hydrophobicity of the central hydrophobic core (CHC, residues 17-20) in governing fibril formation in Aβ(1-42) has been the focus of an ongoing debate in the literature.
BACKGROUND: Mutations in the CHC (especially at Phe19 and Phe20) have been used to examine the relative impact of hydrophobicity and aromaticity on the degree of aggregation of Aβ(1-42). However, the results have not been conclusive.
METHODS: Partial least squares (PLS) modeling of aggregation rates, using reduced properties of a series of position 19 mutants, was employed to identify the physicochemical properties that had the greatest impact on the extent of aggregation.
RESULTS: The PLS models indicate that hydrophobicity at position 19 of Aβ(1-42) appears to be the primary and dominant factor in controlling Aβ(1-42) aggregation, with aromaticity having little effect.
CONCLUSIONS: This study illustrates the value of using reduced properties of amino acids in conjunction with PLS modeling to investigate mutational effects in peptides and proteins, as the reduced properties can capture in a quantitative manner the different physicochemical properties of the amino acid side chains. In this particular study, hydrophobicity at position 19 was determined to be the dominant property controlling aggregation, while size, charge, and aromaticity had little impact.

The increased threat of bacterial resistance against conventional antibiotics has warranted the need for development of membrane targeting antibacterial agents. Several self-assembled cationic amphiphiles with different supramolecular structures have been reported in recent years for potent antibacterial activity with increased specificity. In this study, we describe the self-assembly and antibacterial activity of four lower generation poly(aryl ether)-based amphiphilic dendrimers (AD-1, AD-2, AD-3, and AD-4) containing terminal amine (PAMAM-based), ester, and hydrazide functional groups with varied hydrophobicity. Among the four dendrimers under study, the amine-terminated dendrimer (AD-1) displayed potent antibacterial activity. The ratio of surface cationic charge to hydrophobicity had a significant effect on the antibacterial activity, where AD-3 dendrimer with increased surface cationic charges exhibited a higher minimum inhibitory concentration (MIC) than AD-1. AD-2 (ester terminated) and AD-4 (hydrazide terminated) dendrimers did not show any bactericidal activity. The amphiphilic dendrimer-bacteria interactions, further validated by binding studies, also showed significant changes in bacterial morphology, effective membrane permeation, and depolarization by AD-1 in comparison with AD-3. Molecular dynamics simulations of AD-1 and AD-3 on bacterial membrane patches further corroborated the experimental findings. The structural conformation of AD-1 dendrimer facilitated increased membrane interaction compared to AD-3 dendrimer. AD-1 also displayed selectivity to bacterial membranes over fibroblast cells (4× MIC), corroborating the significance of an optimal hydrophobicity for potent antibacterial activity with no cytotoxicity. The self-assembled (poly(aryl ether)-PAMAM-based) dendrimer (AD-1) also exhibited potent antibacterial activity in comparison with conventional higher generation dendrimers, establishing the implication of self-assembly for bactericidal activity. Moreover, the detailed mechanistic study reveals that optimal tuning of the hydrophobicity of amphiphilic dendrimers plays a crucial role in membrane disruption of bacteria. We believe that this study will provide valuable insights into the design strategies of amphiphilic dendrimers as antibacterial agents for efficient membrane disruption.

One of the most-used food contact materials is stainless steel (AISI 304L or AISI 316L), owing to its high mechanical strength, cleanability, and corrosion resistance. However, due to the presence of minimal crevices, stainless-steel is subject to microbial contamination with consequent significant reverb on health and industry costs due to the lack of effective reliability of sanitizing agents and procedures. In this study, we evaluated the noncytotoxic effect of an amorphous SiOxCyHz coating deposited on stainless-steel disks and performed a time-course evaluation for four Gram-negative bacteria and four Gram-positive bacteria. A low cytotoxicity of the SiOxCyHz coating was observed; moreover, except for some samples, a five-logarithm decrease was visible after 1 h on coated surfaces without any sanitizing treatment and inoculated with Gram-negative and Gram-positive bacteria. Conversely, a complete bacterial removal was observed after 30 s-1 min application of alcohol and already after 15 s under UVC irradiation against both bacterial groups. Moreover, coating deposition changed the wetting behaviors of treated samples, with contact angles increasing from 90.25° to 113.73°, realizing a transformation from hydrophilicity to hydrophobicity, with tremendous repercussions in various technological applications, including the food industry.

Although ultrafiltration (UF) has been extensively employed for drinking water purification, it is crucial to further develop novel membrane materials to improve the antifouling capacity and satisfy the practical usage. Multi-walled carbon nanotubes (MWCNTs) have characteristics that could potentially improve the membrane antifouling performance. Therefore, in this study, modified cellulose UF membranes were prepared using MWCNTs of various outer diameters ranging from 10 to 20 nm to 40-60 nm. The antifouling properties of the modified membrane and natural organic matter (NOM) removal mechanism were investigated while treating water from a local drinking water source river. Overall, the antifouling ability increased by more than one-fold when the nascent cellulose membrane was coated with MWCNTs (outer diameter of 40-60 nm) at a loading of 17.4 g/m2. The molecular weight distribution profiles of the NOM in the raw water and permeates suggest the superior performance of the modified membranes in removing two major NOM fractions with molecular weights ranging from approximately 5 k-30 k and 500 k-1000 k. Based on its hydrophobicity, the NOM of the raw water was fractionated into the strong hydrophobic (SHPO), the weak hydrophobic, the strong hydrophilic and the moderately hydrophilic (MHPI) fractions. The WHPO fraction caused the highest fouling compared with the other fractions under consistent experimental conditions. Meanwhile, the modified membranes showed a preference for removing the MHPI and SHPO fractions. These results imply that MWCNTs can be employed to improve the antifouling property of cellulose UF membranes and have the potential to selectively remove moderately hydrophilic contaminants from water.