Study of methylene blue removal and photocatalytic degradation on zirconia thin films modified with Mn-Anderson polyoxometalates.

Recalcitrant pollutants are challenging to degrade during water treatment processes. Methylene blue (MB), a cationic dye, is particularly resistant to degradation and is environmentally persistent. Heterogeneous photocatalysis has emerged as a suitable strategy for removing such pollutants from water.

Catalytic evaluation of MOF-808 with metallic centers of Zr(IV), Hf(IV) and Ce(IV) in the acetalization of benzaldehyde with methanol.

In the context of climate change, it is of utmost importance to replace the use of fossil fuels as raw material in areas of industrial interest, for example, in the production of chemical inputs. In this context, a viable option is biomass, since by subjecting it to chemical processes such as pyrolysis, it is possible to obtain platform molecules that are the basis for the generation of value-added chemical products. Acetals are molecules obtained from biomass derivatives, which have various applications in cosmetic chemistry, in the pharmaceutical industry as intermediates or final compounds, food additives, among others.

Nitrogen-enriched flexible metal-organic framework for CO adsorption.

A novel MOF named [Zn(L)(DMF)] was synthesized using solvothermal methods from the reaction of the new linker (4,4',4''-(4,4',4''-(benzene-1,3,5-triyltris(methylene))tris(3,5-dimethyl-1-pyrazole-4,1-diyl))tribenzoic acid) and Zn(NO)·6HO. This new MOF was characterized by means of different techniques: powder X-ray diffraction, N adsorption and desorption isotherms, thermogravimetric analysis, and scanning electron microscopy. Furthermore, suitable crystals were obtained, which allowed us to perform the X-Ray structure determination of this MOF.

Antimicrobial Activity against f. sp. dianthi of TiO/ZnO Thin Films under UV Irradiation: Experimental and Theoretical Study.

We deposited bare TiO and TiO/ZnO thin films to study their antimicrobial capacity against f. sp. dianthi.

Tunable optical properties of isoreticular UiO-67 MOFs for photocatalysis: a theoretical study.

A theoretical study of the reported photocatalytic systems based on Zr-based MOF (UiO-67) with biphenyl-4,4'-dicarboxylic acid (bpdc) and 2,2'-bipyridine-5,5'-dicarboxylic acid (bpydc) as linkers was performed. Quantum chemical calculations were carried out to understand the optical properties of the materials and to facilitate the rational design of new UiO-67 derivatives with potentially improved features as photocatalysts under ambient conditions. Hence, the effect of the structural modifications on the optical properties was studied considering different designs based on the nature of the linkers: in 1 only the bpdc linker was considered, or the mixture 1 : 1 between bpdc and bpydc linkers (labeled as 1A).

Adsorption properties of M-UiO-66 (M = Zr(IV); Hf(IV) or Ce(IV)) with BDC or PDC linker.

The increasing CO emissions and their direct impact on climate change due to the greenhouse effect are environmental issues that must be solved as soon as possible. Metal-organic frameworks (MOFs) are one class of crystalline adsorbent materials that are thought to have enormous potential in CO capture applications. In this research, the effect of changing the metal center between Zr(IV), Ce(IV), and Hf(IV), and the linker between BDC and PDC has been fully studied.

Expression and purification of an NP-hoc fusion protein: Utilizing influenza a nucleoprotein and phage T4 hoc protein.

Influenza poses a substantial health risk, with infants and the elderly being particularly susceptible to its grave impacts. The primary challenge lies in its rapid genetic evolution, leading to the emergence of new Influenza A strains annually. These changes involve punctual mutations predominantly affecting the two main glycoproteins: Hemagglutinin (HA) and Neuraminidase (NA).

Reversible Capture Mechanism of CO as a Zn(II)-Methylcarbonate.

In this study, we elucidate the reaction mechanism for capturing CO with the ZnL(MeOH) complex (L=diacetyl-2-(4-methyl-3-thiosemicarbazone)-3-(2-hydrazinatopyridine)) in a methanol solution, using density functional theory calculations. One pathway involves the protonation of ZnL(MeOH) by methylcarbonic acid, followed by ligand exchange of MeOH with MeOCO . An alternative mechanism suggests a tautomerization between ZnL(MeOH) and Zn(HL)(OMe), followed by CO insertion.

Design and Evaluation of a Humanized Anti-EGFR huscFv Antibody Fragment in Combination With Metformin in A549 Cells .

Background/aim: The epidermal growth factor receptor (EGFR) is over-expressed in several types of cancer, and monoclonal antibody therapy has been the strategy that has shown the best results. This study focused on the construction of a humanized single chain antibody (huscFv) directed against EGFR (HER1).

Materials And Methods: The CDR grafting method was used to incorporate murine complementarity determining regions (CDRs) of cetuximab into human sequences.

UiO-66(Zr) as drug delivery system for non-steroidal anti-inflammatory drugs.

The toxicity for the human body of non-steroidal anti-inflammatory drugs (NSAIDs) overdoses is a consequence of their low water solubility, high doses, and facile accessibility to the population. New drug delivery systems (DDS) are necessary to overcome the bioavailability and toxicity related to NSAIDs. In this context, UiO-66(Zr) metal-organic framework (MOF) shows high porosity, stability, and load capacity, thus being a promising DDS.

LL-37_Renalexin hybrid peptide exhibits antimicrobial activity at lower MICs than its counterpart single peptides.

An alarming global public health and economic peril has been the emergence of antibiotic resistance resulting from clinically relevant bacteria pathogens, including Enterococcus faecium, Staphylococcus aureus, Klebsiella pneumonia, Acinetobacter baumannii, Pseudomonas aeruginosa, and Enterobacter species constantly exhibiting intrinsic and extrinsic resistance mechanisms against last-resort antibiotics like gentamycin, ciprofloxacin, tetracycline, colistin, and standard ampicillin prescription in clinical practices. The discovery and applications of antimicrobial peptides (AMPs) with antibacterial properties have been considered and proven as alternative antimicrobial agents to antibiotics. In this study, we have designed, produced, and purified a recombinant novel multifunctional hybrid antimicrobial peptide LL-37_Renalexin for the first time via the application of newly designed flexible GS peptide linker coupled with the use of our previously characterized small metal-binding proteins SmbP and CusF3H+ as carrier proteins that allow for an enhanced bacterial expression, using BL21(DE3) and SHuffle T7(DE3) Escherichia coli strains, and purification of the hybrid peptide via immobilized metal affinity chromatography.

New Polyaniline Derivative with Two Central Ester Groups: Synthesis, Characterization, and Theoretical Study.

A new polyaniline derivative was prepared to study the formation of quinoid-diimine units in its polymer. The monomer and polymer were experimentally and theoretically characterized. Both polymers have one or two electron-withdrawing groups as side substituents.

Unveiling the electronic and structural consequences of removing two electrons from BH.

The notion that a regular icosahedron is unattainable in neutral BH has persisted for nearly 70 years. This is because 24 valence electrons are used for B-H bonds, while another 24 electrons are necessary to maintain the deltahedron, unlike the 26 used in the dianion. According to Wade-Mingos rules, the neutral system should be a deltahedron with a capped face.

Adsorption and Photocatalytic Degradation of Methylene Blue on TiO Thin Films Impregnated with Anderson-Evans Al-Polyoxometalates: Experimental and DFT Study.

In this work, we fabricated a TiO thin film, and the same film was modified with an Anderson aluminum polyoxometalate (TiO-AlPOM). Physical-chemical characterization of the catalysts showed a significant change in morphological and optical properties of the TiO thin films after surface modification. We applied the kinetic and isothermal models to the methylene blue (MB) adsorption process on both catalysts.

Correction: Structure and bonding of molecular stirrers with formula BM and BM (M = Zn, Cd, Hg).

Correction for 'Structure and bonding of molecular stirrers with formula BM and BM (M = Zn, Cd, Hg)' by Rui Yu , , 2020, , 12312-12320, https://doi.org/10.1039/D0CP01603A.

Photophysical characterization of tetrahydroxyphenyl porphyrin Zn(II) and V(IV) complexes: experimental and DFT study.

Photodynamic therapy (PDT) is a promising technique for the treatment of various diseases. In this sense, the singlet oxygen quantum yield (Φ) is a physical-chemical property that allows to stablish the applicability of a potential photosensitizers (PS) as a drug for PDT. In the herein report, the Φ of three photosensitizers was determined: metal-free tetrahydroxyphenyl porphyrin (THPP), THPP-Zn and the THPP-V metal complexes.

The ferryl generation by fenton reaction driven by catechol.

The Fenton and Fenton-like reactions are based on the decomposition of hydrogen peroxide catalyzed by Fe(II), primarily producing highly oxidizing hydroxyl radicals (HO∙). While HO∙ is the main oxidizing species in these reactions, Fe(IV) (FeO) generation has been reported as one of the primary oxidants. FeO has a longer lifetime than HO∙ and can remove two electrons from a substrate, making it a critical oxidant that may be more efficient than HO∙.

Neutrophil extracellular traps: Modulation mechanisms by pathogens.

Neutrophils, as innate effector cells, play an essential role in the containment and elimination of pathogens. Among the main neutrophil mechanisms use for these processes is the release of neutrophil extracellular traps (NETs), which consist of decondensed DNA decorated with various cytoplasmic proteins. NETs' principal role is the trapping and elimination of infectious agents; therefore, the formation of NETs is regulated by bacteria, fungi, parasites, and viruses through different mechanisms: the presence of virulence factors (adhered or secreted), microbial load, size of the microorganism, and even due to other immune cells activation (mainly platelets).

BAl: A Three-Dimensional Molecular Reuleaux Triangle.

We systematically explore the potential energy surface of the BAl combination of atoms. The putative global minimum corresponds to a structure formed by an Al square facing a B triangle. Interestingly, the dynamical behavior can be described as a Reuleaux molecular triangle since it involves the rotation of the B triangle at the top of the Al square.

Expanding the Knowledge of the Selective-Sensing Mechanism of Nitro Compounds by Luminescent Terbium Metal-Organic Frameworks through Multiconfigurational Calculations.

The current research shows that the excited-state dynamics of the antenna ligand, both in the interacting system sensor/analyte and in the sensor without analyte, is a safe tool for elucidating the detection principle of the luminescent lanthanide-based metal-organic framework sensors. In this report the detection principle of the luminescence quenching mechanism in two Tb-based MOFs sensors is elucidated. The first system is a luminescent Tb-MOF [Tb(BTTA)(HO)] (HBTTA = 2,5-bis(1H-1,2,4-triazol-1-yl) terephthalic acid) selective to nitrobenzene (NB), labeled as .

Influence of LiTaO (0001) and KTaO (001) Perovskites Structures on the Molecular Adsorption of Styrene and Styrene oxide: A Theoretical Insight by Periodic DFT Calculations.

In this research, the adsorption of styrene and styrene oxide, both biomass derivatives, on KTaO (001) and LiTaO (0001) perovskite-like structures was studied from a theoretical point of view. The study was carried out using density functional theory (DFT) calculations. The adsorption phenomenon was deeply studied by calculating the adsorption energies (E ), adsorbate-surface distances (Å) and evaluating the differences of charge density and charge transfer (ΔCT).

The Small Metal-Binding Protein SmbP Improves the Expression and Purification of the Recombinant Antitumor-Analgesic Peptide from the Chinese Scorpion Karsch in .

We have recently shown that SmbP, the small metal-binding protein of , can be employed as a fusion protein to express and purify recombinant proteins and peptides in . SmbP increases solubility, allows simple, one-step purification through affinity chromatography, and provides superior final yields due to its low molecular weight. In this work, we report for the first time the use of SmbP to produce a recombinant peptide with anticancer activity: the antitumor-analgesic peptide (BmK-AGAP), a neurotoxin isolated from the venom of the Chinese scorpion Karsch.

Understanding the Deactivating/Activating Mechanisms in Three Optical Chemosensors Based on Crown Ether with Na /K Selectivity Using Quantum Chemical Tools.

The optical properties and transduction mechanisms in three reported optical chemosensors based on crown ether with selectivity turn-on luminescence toward Na over K , were investigated using Density Functional Theory/Time-Dependent Density Functional Theory (DFT/TD-DFT). The analysis of the structural stability of the conformers enables us to understand the optical properties of the sensors and their selectivity toward Na . The UV-Vis absorption and the radiative channels of the adiabatic S excited state were assessed.