Higher Binding Energy Research Articles

Marine-Derived Cytosine Arabinoside (Ara-C) Inhibits Biofilm Formation by Inhibiting PEL Operon Proteins (Pel A and Pel B) of Pseudomonas aeruginosa: An In Silico Approach.

Pseudomonas aeruginosa (P. aeruginosa) is a gram-negative biofilm-forming opportunistic human pathogen whose vital mechanism is biofilm formation for better survival. PelA and PelB proteins of the PEL operon are essential for bacterial-synthesized pellicle polysaccharide (PEL), which is a vital structural component of the biofilm. It helps in adherence of biofilm on the surface and maintenance of cell-to-cell interactions and with other matrix components. Here, in-silico molecular docking and simulation studies were performed against PelA and PelB using ten natural bioactive compounds, individually [podocarpic acids, ferruginol, scopadulcic acid B, pisiferic acid, metachromin A, Cytarabine (cytosine arabinoside; Ara-C), ursolic acid, oleanolic acid, maslinic acid, and betulinic acid], those have already been established as anti-infectious compounds. The results obtained from AutoDock and Glide-Schordinger stated that a marine-derived cytosine arabinoside(Ara-C) among the ten compounds binds active sites of PelA and PelB, exhibiting strong binding affinity [Trp224 (hydrogen), Ser219 (polar), Val234 (hydrophobic) for PelA; Leu365 and Glu389 (hydrogen), Gln366 (polar) for PelB] with high negative binding energy -5.518kcal/mol and -6.056kcal/mol, respectively. The molecular dynamic and simulation studies for 100ns showed the MMGBSA binding energy scores are -16.4kcal/mol (Ara-C with PelA), and -22.25kcal/mol (Ara-C with PelB). Further, ADME/T studies indicate the IC50 values of AraC are 6.10mM for PelA and 18.78mM for PelB, which is a comparatively very low dose. The zero violation of Lipinski's Rule of Five further established that Ara-C is a good candidate for drug development. Thus, Ara-C could be considered a potent anti-biofilm compound against PEL operon-dependent biofilm formation of P. aeruginosa.

Multi-epitope vaccine design using in silico analysis of glycoprotein and nucleocapsid of NIPAH virus.

According to the 2018 WHO R&D Blueprint, Nipah virus (NiV) is a priority disease, and the development of a vaccine against NiV is strongly encouraged. According to criteria used to categorize zoonotic diseases, NiV is a stage III disease that can spread to people and cause unpredictable outbreaks. Since 2001, the NiV virus has caused annual outbreaks in Bangladesh, while in India it has caused occasional outbreaks. According to estimates, the mortality rate for infected individuals ranges from 70 to 91%. Using immunoinformatic approaches to anticipate the epitopes of the MHC-I, MHC-II, and B-cells, they were predicted using the NiV glycoprotein and nucleocapsid protein. The selected epitopes were used to develop a multi-epitope vaccine construct connected with linkers and adjuvants in order to improve immune responses to the vaccine construct. The 3D structure of the engineered vaccine was anticipated, optimized, and confirmed using a variety of computer simulation techniques so that its stability could be assessed. According to the immunological simulation tests, it was found that the vaccination elicits a targeted immune response against the NiV. Docking with TLR-3, 7, and 8 revealed that vaccine candidates had high binding affinities and low binding energies. Finally, molecular dynamic analysis confirms the stability of the new vaccine. Codon optimization and in silico cloning showed that the proposed vaccine was expressed to a high degree in Escherichia coli. The study will help in identifying a potential epitope for a vaccine candidate against NiV. The developed multi-epitope vaccine construct has a lot of potential, but they still need to be verified by in vitro & in vivo studies.

Low-temperature deposition of β-Ga2O3 thin films employing in situ pulsed laser-assisted RF sputtering system

Monoclinic β-phase Ga2O3, the most thermodynamically stable phase, is an interesting material for power electronics applications. In this study, we present an efficient approach, diverging from existing methods, for the successful deposition of β-Ga2O3 thin films at low substrate temperatures without any post-annealing. Instead of relying on high substrate temperatures, we supplied sufficient thermal energy to the substrate by directly irradiating it with a 1064 nm ytterbium pulsed laser during RF sputtering. This eliminated the need for post-annealing and significantly reduced processing time. It also allowed for excellent control over the crystal structure and crystallinity formation of the thin films by providing excellent particle energy through heat transfer on the surface. The X-ray diffraction (XRD) scan of the sample deposited by irradiating a pulse laser to the substrate shows only three peaks corresponding to (−201), (−402) and (−603) of β-Ga2O3, indicating superior crystalline quality. The sample deposited at 2.5 mTorr working pressure maintained a thin film thickness of 207 nm and a grain size of 40.07 nm, and the energy band gap of the thin films was measured in the range of 4.45–4.64 eV. XPS, Auger, and PL optical analysis observed characteristic core-level peaks of β-Ga2O3 and the suppression of oxygen vacancies due to the high binding energy. The oxygen content increased by 4.39 %, resulting in the O/Ga ratio rising to 1.19, which leads to a positive shift in the O 1s binding energy. Consequently, we demonstrated the induction of phase transition of Ga2O3 into a stable β phase by introducing an in-situ pulse laser process during low temperature RF sputtering. These results have significant potential in various applications and are expected to contribute significantly to technological advancements.

Confinement of methylammonium lead bromide nanocrystals in metal–organic frameworks as a stable scintillator for high-performance X-ray imaging

The development of perovskite nanocrystals (NCs) based composites with enhanced stability and exceptional photoelectric properties is of great significance for their application in scintillators for X-ray imaging, but it remains challenging. Herein, we demonstrate a novel and stable scintillator, achieved through a host–guest strategy involving the confinement of perovskite NCs, e.g., MAPbBr3 NCs, in metal–organic frameworks (MOFs). The host MOF, bio-MOF-100 (denoted as bMOF), facilitates the in-situ space-confined formation of MAPbBr3 NCs while providing quantum confinement, surface passivation, and protection to these guests. This host–guest strategy results in high exciton binding energy, bright and efficient luminescence, and significantly enhancing their stability against various factors such as air, heat, UV, solvents and X-ray irradiation. Consequently, this advancement prompts the transition of their application scenarios from the colloidal state to the solid state. The bMOF⊃MAPbBr3 scintillator exhibits a linear response to X-ray with a detection limit determined to be 170 nGyair s−1. Moreover, the bMOF⊃MAPbBr3–PMMA scintillator screen demonstrates high-quality X-ray imaging with an impressive spatial resolution of 14.7 lp mm−1. This work provides a new avenue for the development of perovskite NCs-based host–guest composites and paves the way for the broader implementation in solid-state optoelectronic applications.

Chemoinformatic study on phytochemicals from Melissa officinalis for ligand based drug design inhibition of aflatoxins synthesis

This study involved extracting 2D structures of fifty-one (51) GC-MS chromatogram-generated compounds from PubChem a free depository database for generating a library of compounds and obtaining the 3D structure of polyketide synthase A, an enzyme recognized for the biosynthesis of aflatoxin in Aspergillus species, from the protein data bank. In silico (molecular docking was performed to assess the interactions of the phytochemicals in the sample and were screened for their inhibitory potential, having higher binding energy, and favorable pharmacokinetics profiles. The docking analysis outcome indicates that nine (9) compounds exhibited binding energies ranging from −11.314 to −8.365 kcal/mol which is higher than the control (PLM) with a binding energy of −8.131 kcal/mol. It is observed that many of the compounds interacted with the target using hydrophobic interaction and only a few added hydrogen bonds and salt bridges. This research has shown a potential of the aerial part of Melissa officinalis vegetable for drug development to inhibit the synthesis of aflatoxins from Aspergillus flavus. The study has showcased good scientific information for the development of natural products for the prevention and treatment of aflatoxin contamination in agricultural products.

Toxicity evaluation of neonicotinoids to earthworm (Eisenia fetida) behaviors by a novel locomotion tracking assay

Pesticides are substances used for controlling, preventing, and repelling pests in agriculture. Among them, neonicotinoids have become the fastest-growing class of insecticides because of their efficiency in targeting pests. They work by strongly binding to nicotinic acetylcholine receptors (nAChRs) in the central nervous system of insects, leading to receptor blockage, paralysis, and death. Despite their selectivity for insects, these substances may be hazardous to non-target creatures, including earthworms. Although earthworms may be invasive in some regions like north America, they contribute to the development of soil structure, water management, nutrient cycling, pollution remediation, and cultural services, positively impacting the environment, particularly in the soil ecosystem. Thus, this study aimed to develop a novel earthworm behavior assay since behavior is a sensitive marker for toxicity assay, and demonstrated its application in evaluating the toxicity of various neonicotinoids. Here, we exposed Eisenia fetida to 1 and 10 ppb of eight neonicotinoids (acetamiprid, clothianidin, dinotefuran, imidacloprid, nitenpyram pestanal, thiacloprid, thiametoxam, and sulfoxaflor) for 3 days to observe their behavior toxicities. Overall, all of the neonicotinoids decreased their locomotion, showed by a reduction of average speed by 24.94–68.63% and increment in freezing time movement ratio by 1.51–4.25 times, and altered their movement orientation and complexity, indicated by the decrement in the fractal dimension value by 24–70%. Moreover, some of the neonicotinoids, which were acetamiprid, dinotefuran, imidacloprid, nitenpyram, and sulfoxaflor, could even alter their exploratory behaviors, which was shown by the increment in the time spent in the center area value by 6.94–12.99 times. Furthermore, based on the PCA and heatmap clustering results, thiametoxam was found as the neonicotinoid that possessed the least pronounced behavior toxicity effects among the tested pesticides since these neonicotinoid-treated groups in both concentrations were grouped in the same major cluster with the control group. Finally, molecular docking was also conducted to examine neonicotinoids' possible binding mechanism to Acetylcholine Binding Protein (AChBP), which is responsible for neurotransmission. The molecular docking result confirmed that each of the neonicotinoids has a relatively high binding energy with AChBP, with the lowest binding energy was possessed by thiametoxam, which consistent with its relatively low behavior toxicities. Thus, these molecular docking results might hint at the possible mechanism behind the observed behavior alterations. To sum up, the present study demonstrated that all of the neonicotinoids altered the earthworm behaviors which might be due to their ability to bind with some specific neurotransmitters and the current findings give insights into the toxicities of neonicotinoids to the environment, especially animals in a soil ecosystem.

Anti-atherogenic role of green tea (Camellia sinensis) in South Indian smokers

Ethnopharmacological relevanceGreen tea (Camellia sinensis) is a popular beverage consumed all over the world due to its health benefits. Many of these beneficial effects of green tea are attributed to polyphenols, particularly catechins. Aim of the studyThe present study focuses on underlying anti-platelet aggregation, anti-thrombotic, and anti-lipidemic molecular mechanisms of green tea in South Indian smokers. Materials and methods: We selected 120 South Indian male volunteers for this study to collect the blood and categorised them into four groups; control group individuals (Controls), smokers, healthy control individuals consuming green tea, and smokers consuming green tea. Smokers group subjects have been smoking an average 16-18 cigarettes per day for the last 7 years or more. The subjects (green tea consumed groups) consumed 100 mL of green tea each time, thrice a day for a one-year period. ResultsLC-MS analysis revealed the presence of multiple phytocompounds along with catechins in green tea extract. Increased plasma lipid peroxidation (LPO), protein carbonyls, cholesterol, triglycerides, and LDL-cholesterol with decreased HDL-cholesterol levels were observed in smokers compared to the control group and the consumption of green tea showed beneficial effect. Furthermore, docking studies revealed that natural compounds of green tea had high binding energy with 3-hydroxy-3-methyl-glutaryl-CoA reductase (HMG-CoA) when compared to their positive controls, whereas (-) epigallocatechin-3-gallate (EGCG) and (-) epicatechin-gallate (ECG) had high binding energy with sterol regulatory element-binding transcription factor 1 (SREBP1c). Further, our ex vivo studies showed that green tea extract (GTE) significantly inhibited platelet aggregation and increased thrombolytic activity in a dose dependent manner. ConclusionIn conclusion, in smokers, catechins synergistically lower oxidative stress, platelet aggregation and modify an aberrant lipid profile. Furthermore, molecular docking studies supported green tea catechins' antihyperlipidemic efficacy through strong inhibitory activity on HMG-CoA reductase and SREBP1c. The mitigating effects on cardiovascular disease risk factors in smokers that have been reported can be attributed majorly to catechins or to their synergistic effects.

Enantioselective Biomarkers of Maize Toxicity induced by Hexabromocyclododecane Based on Submicroscopic Structure, Gene Expression and Molecular Docking

Hexabromocyclododecane (HBCD), as a monitored chemical of the Chemical Weapons Convention, the Stockholm Convention and the Action Plan for New Pollutants Treatment in China, raises significant concerns on its impact of human health and food security. This study investigated enantiomer-specific biomarkers of HBCD in maize (Zea mays L.). Upon exposure to HBCD enantiomers, the maize root tip cell wall exhibited thinning, uneven cell gaps, and increased deposition on the cell outer wall. Elevated malondialdehyde (MDA) indicated lipid peroxidation, with higher mitochondrial membrane potential (MMP) inhibition in (+)-enantiomer treatments (47.2%-57.9%) than (-)-enantiomers (14.4%-37.4%). The cell death rate significantly increased by 37.7%-108.8% in roots and 16.4%-62.4% in shoots, accompanied by the upregulation of superoxide dismutase isoforms genes. Molecular docking presenting interactions between HBCD and target proteins, suggested that HBCD has an affinity for antioxidant enzyme receptors with higher binding energy for (+)-enantiomers, further confirming their stronger toxic effects. All indicators revealed that oxidative damage to maize seedlings was more severe after treatment with (+)-enantiomers compared to (-)-enantiomers. This study elucidates the biomarkers of phytotoxicity evolution induced by HBCD enantiomers, providing valuable insights for the formulation of more effective policies to safeguard environmental safety and human health in the future.

Achieving highly reversible regulation of zinc deposition through ultrafast in situ construction of multifunctional zinc anode interfaces

The zinc anode surface suffers from severe zinc dendrite growth and side reactions, such as hydrogen evolution, significantly diminishing its reversibility and cycle life. In this study, we have introduced and successfully implemented, for the first time, the ultrafast in-situ construction of a periodic semi-spherical multifunctional interfacial layer composed of copper nanoparticles (Cu|Zn) on the zinc anode surface. By optimizing the distribution of the electric field and Zn2+ concentration, we effectively mitigate the “Tip effect”, achieving highly reversible control over zinc deposition, and the in-situ construction process takes only 3 min. Theoretical calculations and COMSOL simulations demonstrate that the Cu|Zn anode exhibits high binding energy, a uniform electric field, and Zn2+ concentration distribution. Experimental results reveal that the Cu|Zn anode achieves exceptional long-term cyclic stability, exceeding 3200 h at 1 mA cm−2 and remaining cyclically stable for over 2000 h at 5 mA cm−2. Furthermore, in a full cell with MnO2@MXene as the cathode material, the Cu|Zn anode delivers a capacity of 282.1 mA h g−1 after 1400 cycles at 2 A g−1. This study holds significance for the rational design of high-stability and reversible interface layers, promoting their practical application in aqueous zinc-ion batteries (AZBs).

In Silico Identification of Novel HDAC2 Inhibitors for Reinstating Synaptic wiring in Autism Spectrum Disorder

Background: Autism spectrum disorder (ASD) is a neurodevelopmental disorder with an increasing incidence rate. For the treatment of ASD, several pharmaceutical approaches, dietary supplements, and behavioral therapy have been proposed, but a definitive cure remains elusive. Histone deacetylases (HDACs) are critical epigenetic regulators whose molecular and pharmacological roles are being studied extensively in medically significant ailments such as neuropsychiatric disorders, neurodegenerative diseases, and cancer on a global scale. HDAC2's specific expression pattern in CNS makes it an appealing therapeutic target for neurological illnesses such as ASD.Methods: The study used PyRx software (version 0.8) to screen a library of 401 alkaloid compounds against HDAC2. In addition, the DS software was used to predict the physicochemical and DMET properties of the compound library.Results: Valaciclovir hydrochloride, Dihydrocapsaicin, Guanosine, Santacruzamate A, and 2'-Deoxyguanosine monohydrate compounds exhibited strong interactions with HDAC2. These compounds had a higher binding energy than the control compound, and they have promising drug-like properties and ADMET characteristics.Conclusion: These identified compounds could be used as HDAC2 inhibitors for the management of ASD, however, experimental research is needed to optimize them as HDAC2 inhibitors.Keywords: Autism spectrum disorder; Histone deacetylases; Alkaloid compounds; Drug-likeness

Isolation, structural elucidation of bioactive compounds and their wound-healing ability, antibacterial and In silico molecular docking applications

Andrographis echioides has been extensively utilized in traditional Indian folk medicines for several skin disorders and other biological actions such as diuretic, antimicrobial, anthelmintic, anti-ulcer, and hepatoprotective properties. Different crude extracts were extracted from A. echioides leaves using various solvents such as methanol and water. The prepared crude extracts were utilized to formulate different herbal ointments. Further, the prepared ointments were examined against wounds and bacterial pathogens. The wound healing ability of the prepared formulations was observed for F1, F2, and F3, to be (89.84%, 95.11%, and 95.75%) respectively. Moreover, wound healing capabilities were compared with standard Betadine which exhibits 98.12%, those results indicating that the prepared herbal ointment also has a promising wound healing ability. The F2 formulations outperform the other two formulations (F1 and F2) in terms of their antibacterial ability to combat Staphylococcus aureus, Klebsiella pneumoniae Bacillus subtilis, and Escherichia coli. Moreover, there are two compounds were successfully isolated and identified from methanolic extract, which are 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol and 3-(3,4-Dihydroxyphenyl)-2-propenoic acid. Meanwhile, the molecular docking investigation exposed high binding energy Staphylococcus aureus TyrRS (−8.9 kcal/mol), Isoleucyl-tRNA synthetase (−7.5 kcal/mol), Penicillin-binding protein 2a (−8.0 kcal/mol), S. aureus DNA Gyrase (−7.2 kcal/mol), GSK-3beta (Glycogen synthase kinase-3 beta) (−8.3 kcal/mol) and TGF - Beta Receptor Type 1 Kinase Domain (−8.7 kcal/mol) indicating high degree of interaction between Compound-1 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (DHPDHC) and 7 clinically important skin infective pathogen Staphylococcus aureus proteins at the active sites. Additionally, the standard drug Povidone iodine, Sulphothiazole, and Nitrofurazone (<−8 kcal/mol), displayed low binding affinity on targeted proteins. A molecular dynamics simulation research with high free energy showed stable interaction between the ligand and protein. Which endorses the capabilities of A. echioides derived compounds as a potential wound healer and antibacterial therapeutic candidate for drug development in the future.

Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn

Background Breast cancer has become the most prevalent disease and its incidence has almost doubled in the Indian population. This increased burden demands new targeted therapies with novel compounds either synthetically produced or derived from indigenous plants, which could be a promising approach for the development of drugs. Euphorbia thymifolia L is a widely growing tropical herb that has been reported to have various ethnopharmacological properties, including anticancer properties. Therefore, the aim of the present study was to screen the phytoconstituents and identify the active compounds present in the methanolic extract of E. thymifolia (ME.ET) as ligands to inhibit potential protein targets implicated in breast cancer using an In-silico approach. Methods ME.ET was subjected to GC-MS analysis to screen the phytoconstituents, and the identified compounds were docked with protein targets such as extracellular signal-regulated kinases (ERK1), a serine/threonine kinase-1(AKT1), human epidermal growth factor 2 (HER2), estrogen receptor (ER), maternal embryonic leucine zipper kinase (MELK), polo-like kinase-1(PLK1), and protein tyrosine kinase (PTK6). Compounds with good docking scores were further subjected to dynamic studies to understand the protein ligand binding stability, ligand pathway calculation, and molecular mechanics energies combined with Poisson-Boltzmann (MM/PBSA) calculations using the Schrodinger suite. Results GC-MS analysis revealed the presence of 245 phytoconstituents, 219 of which were unique. When subjected to docking, these phytocompounds, namely 3,6,9,12-tetraoxatetradecane-1,14-diyl dibenzoate (TTDB) and succinic acid, 2-(dimethylamino) ethyl 4-isopropylphenyl ester (SADPE), showed good docking scores. Molecular dynamics studies showed a high affinity and low binding energy for TTDB with HER2, ERK1, and SADPE with ER. Conclusions Hence, in this study, we identified two lead compounds in E.thymifolia linn. Further invitro and invivo anticancer studies can be performed to confirm these results and to understand the molecular mechanism by which they exhibit anticancer activity against breast cancer.

Promoting the optoelectronic and nonlinear optics properties of MoS2 nanosheets via metal Al anchoring

Molybdenum disulfide (MoS2) has attracted much attention in the field of optoelectronic materials due to its stability and adjustable bandgap structure. However, improving the optoelectronic properties of MoS2 is still a challenging research. Herein, Al doped MoS2 (AMS) films were prepared by a simple single-step magnetron sputtering method. The bonding modes of Al implantation and auxiliary MoS2 were investigated by adjusting metal Al anchoring. The successful synthesis of AMS films was confirmed by the analysis of X-ray diffraction and X-ray photoelectron spectroscopy measurements to investigate the diffraction peaks of Al and Al2S3 and the valence electron structures of Al3+. Compared to MoS2, the A1g Raman peaks of AMS films are slightly blue-shifted, and the peak positions of both Mo3d and S2p are slightly shifted towards higher binding energies. This is attributed to the surface plasmon resonance effect produced by Al doping resulting in a large amount of electron transfer to the conduction band (CB) of MoS2. In addition, the density functional theory calculations reveal that Al doping of MoS2 results in a higher concentration of electrons in CB of MoS2, the band gap of MoS2 can be adjusted by changing the doping concentration of Al. The Z-scan results illustrated that MoS2 was converted from saturable absorption to reverse saturable absorption (RSA) by adjusting the sputtering power of Al. This is attributed to the fact that Al doping increases the electron concentration in the CB of MoS2, which promotes the RSA of the excited states and doping energy levels of AMS films. The values of the nonlinear absorption coefficients of AMS films are 2–5 times higher than those of MoS2, which significantly improves the nonlinear absorption performance of MoS2. The carrier relaxation process and kinetic mechanism of AMS films were investigated by transient absorption spectroscopy, moderate doping of Al can effectively improve the carrier lifetime. This implies that AMS films have good optoelectronic properties and have a wide application potential in optoelectronic devices.

Evolution of the flat band and the role of lattice relaxations in twisted bilayer graphene.

Magic-angle twisted bilayer graphene exhibits correlated phenomena such as superconductivity and Mott insulating states related to the weakly dispersing flat band near the Fermi energy. Such a flat band is expected to be sensitive to both the moiré period and lattice relaxations. Thus, clarifying the evolution of the electronic structure with the twist angle is critical for understanding the physics of magic-angle twisted bilayer graphene. Here we combine nano-spot angle-resolved photoemission spectroscopy and atomic force microscopy to resolve the fine electronic structure of the flat band and remote bands, as well as their evolution with twist angle from 1.07° to 2.60°. Near the magic angle, the dispersion is characterized by a flat band near the Fermi energy with a strongly reduced band width. Moreover, we observe a spectral weight transfer between remote bands at higher binding energy, which allows to extract the modulated interlayer spacing near the magic angle. Our work provides direct spectroscopic information on flat band physics and highlights the important role of lattice relaxations.

Sunflower-inspired hydrogel evaporator with mutual reinforcement of evaporation and photodegradation for integrated water management

Solar interface photothermal evaporation is a promising strategy to ensure affordable water production. However, obtaining freshwater from wastewater containing highly concentrated volatile organic compounds (VOCs) is still a high hanker. Here, a polyvinyl alcohol (PVA)-based hydrogel evaporator was developed to mutually reinforce photothermal evaporation and photocatalytic degradation. The vertical structure promoted the rapid transfer of water molecules between the microchannels. Moreover, the solar absorption efficiency can be improved through multiple reflections. Furthermore, introducing polypyrrole (PPy) and MXene@TiO2@g-C3N4 (MTG) heterojunction can not only regulate the interaction force between the polymer network and water molecules to reduce the evaporation enthalpy, but also endow the PVA/PPy@MTG hydrogel with excellent photocatalytic degradation performance. Besides, the first principles simulation indicated that this hydrogel displayed higher binding energy for contaminants than water molecules. Therefore, it can achieve an evaporation rate of ∼3.0 kg m−2 h−1 and energy efficiency of ∼97.2 % under 1-sun, higher than the structure-disordered PVA/PPy@MTG hydrogel. In addition, it can degrade different complex components, especially for highly concentrated VOCs (100 ppm) with an efficiency of >94.2 %, exceeding most of the reported integrated evaporators. This work will pave a potential pathway to design novel evaporation for sustainable water remediation.

Unveiling the cation ratio mediated structural modifications in TiO2:GeO2 mixtures for gravitational-wave detectors

Amorphous thin films of Ti doped GeO2 are of interest for coatings of the mirrors in gravitational wave detectors (GWDs) due to their low internal friction (Vajente et al 2021 Phys. Rev. Lett. 127 071101). The addition of Ti to amorphous GeO2 (a-GeO2) enables tailoring of the optical and structural properties of the mixtures. However, the specific modifications that occur in the amorphous network with the addition of Ti are not known. In this work, x-ray photoelectron spectroscopy is used to identify modifications to the bonding of Ge and Ti atoms in mixtures of Ti doped a-GeO2 with different Ti cation content. The formation of (Ti–O–Ge) bonds is evidenced from: (1) the presence of a peak which intensity increases with Ti content and causes a shift to lower binding energy (BE) of the core level O 1s peak; (2) the shift to higher BE of the Ti 2p 3/2 peak and a decrease in the energy split; and (3) the shift to lower BE of the Ge 3d 5/2 peak and increase in the energy split. These changes reflect modifications to the bonding when Ge replaces Ti in Ti–O–Ti bonds and Ti replaces Ge in Ge–O–Ge bonds due to their difference in electronegativity. A decrease in the O–O nearest-neighbour distance due to the incorporation of Ti atom is also observed from the broadening of the valence band spectra. The results show the 0.44 Ti doped a-GeO2 mixture has a balance between the (Ti–O–Ge) and the (Ge–O–Ge) networks, not observed in Ti poor and Ti rich mixtures. This finding could have important consequences in the optimisation of amorphous Ti doped a-GeO2 mixtures for low internal friction coatings of GWDs.

Green synthesis of bio-mediated silver nanoparticles from Persea americana peels extract and evaluation of their biological activities: In vitro and in silico insights

In this article, Persea americana aqueous peels extract was used to synthesize silver nanoparticles in a simple and environmentally friendly manner. The properties of synthesized silver nanoparticles (AV-AgNPs) were studied via several techniques, including UV–vis spectroscopy, DLS, TEM, EDX, and FTIR. The UV–Vis spectra analysis revealed that the highest absorption peak occurred at 428 nm, providing strong evidence for forming AV-AgNPs. The TEM results indicate that the synthesized AV-AgNPs were uniformly dispersed, exhibiting a spherical shape with an average size of 24 nm. EDX imaging also confirmed the presence of AgNPs. FTIR analysis shows P. americana's phenolic compounds and proteins significantly contribute to AV-AgNP synthesis and stabilization. In addition, the antimicrobial activity of AV-AgNPs was assessed against pathogenic bacteria commonly found in humans, exhibiting a moderate zone of inhibition against the selected pathogens. Additionally, AV-AgNPs were used in antioxidant studies with the robust antioxidant properties 2, 2 diphenyl-1-picrylhydrazyl (DPPH). In vitro studies have shown that AV-AgNPs can remarkably inhibit α-amylase in a dose-dependent manner, indicating their potential as antidiabetic agents. In silico research, it was revealed that naringenin derived from P. americana exhibited a strong binding to S. typhi and B. cereus (−8.7 and −7.5 kcal/mol, respectively). At the same time, quercetin demonstrated a high binding affinity and energy to α-Amylase (−8.9 kcal/mol). This study presents the first investigation into the biosynthesis of AgNPs utilizing the aqueous peel extract derived from P. americana with multiple uses, including antioxidant, antimicrobial, and antidiabetic activity.

Identification and Molecular Mechanism of Novel Two-Way Immunomodulatory Peptides from Ovalbumin: In Vitro Cell Experiments, De Novo Sequencing, and Molecular Docking.

The purpose of this study was to identify ovalbumin-derived immunomodulatory peptides by in vitro cell experiments, de novo sequencing, and molecular docking. Ovalbumin hydrolysates were prepared by two enzymes (alkaline protease and papain) individually, sequentially, or simultaneously, respectively. The simultaneous enzymatic hydrolysate (OVAH) had a high degree of hydrolysis (38.12 ± 0.48%) and exhibited immune-enhancing and anti-inflammatory activities. A total of 160 peptides were identified by LC-MS/MS in OVAH. Three novel peptides NVMEERKIK, ADQARELINS, and WEKAFKDE bound to TLR4-MD2 through hydrogen bonds and hydrophobic interactions with high binding affinity and binding energies of -181.40, -178.03, and -168.12 kcal/mol, respectively. These three peptides were synthesized and validated for two-way immunomodulatory activity. NVMEERKIK exhibiting the strongest immunomodulatory activity, increased NO and TNF-α levels by 128.69 and 38.01%, respectively, in normal RAW264.7 cells and reduced NO and TNF-α levels by 27.31 and 39.13%, respectively, in lipopolysaccharide-induced inflammatory RAW264.7 cells. Overall, this study first revealed that ovalbumin could be used as an immunomodulatory source for controlling inflammatory factor secretion.

Regulating Diffusion Coefficient of Li+ by High Binding Energy Anion towards Ultra‐Low Temperature Lithium‐ion Batteries

Regulating Diffusion Coefficient of Li+ by High Binding Energy Anion towards Ultra‐Low Temperature Lithium‐ion Batteries

Purification of Waste-Generated Biogas Mixtures Using Covalent Organic Framework's High CO2 Selectivity.

Development of crystalline porous materials for selective CO2 adsorption and storage is in high demand to boost the carbon capture and storage (CCS) technology. In this regard, we have developed a β-keto enamine-based covalent organic framework (VM-COF) via the Schiff base polycondensation technique. The as-synthesized VM-COF exhibited excellent thermal and chemical stability along with a very high surface area (1258 m2 g-1) and a high CO2 adsorption capacity (3.58 mmol g-1) at room temperature (298 K). The CO2/CH4 and CO2/H2 selectivities by the IAST method were calculated to be 10.9 and 881.7, respectively, which were further experimentally supported by breakthrough analysis. Moreover, theoretical investigations revealed that the carbonyl-rich sites in a polymeric backbone have higher CO2 binding affinity along with very high binding energy (-39.44 KJ mol-1) compared to other aromatic carbon-rich sites. Intrigued by the best CO2 adsorption capacity and high CO2 selectivity, we have utilized the VM-COF for biogas purification produced by the biofermentation of municipal waste. Compared with the commercially available activated carbon, VM-COF exhibited much better purification ability. This opens up a new opportunity for the creation of functionalized nanoporous materials for the large-scale purification of waste-generated biogases to address the challenges associated with energy and the environment.