Hectorite/Phenanthroline-Based Nanomaterial as Fluorescent Sensor for Zn Ion Detection: A Theoretical and Experimental Study.

The development of fluorescent materials that can act as sensors for the determination of metal ions in biological fluids is important since they show, among others, high sensitivity and specificity. However, most of the molecules that are used for these purposes possess a very low solubility in aqueous media, and, thus, it is necessary to adopt some derivation strategies. Clay minerals, for example, hectorite, as natural materials, are biocompatible and available in large amounts at a very low cost that have been extensively used as carrier systems for the delivery of different hydrophobic species.

Thixotropic Hydrogels Based on Laponite® and Cucurbituril for Delivery of Lipophilic Drug Molecules.

Invited for this month's cover are the collaborating groups of Prof. Serena Riela at University of Catania, Prof. César Viseras at University of Granada and Dr.

Reductive Photocycloreversion of Cyclobutane Dimers Triggered by Guanines.

The quest for simple systems achieving the photoreductive splitting of four-membered ring compounds is a matter of interest not only in organic chemistry but also in biochemistry to mimic the activity of DNA photorepair enzymes. In this context, 8-oxoguanine, the main oxidatively generated lesion of guanine, has been shown to act as an intrinsic photoreductant by transferring an electron to bipyrimidine lesions and provoking their cycloreversion. But, in spite of appropriate photoredox properties, the capacity of guanine to repair cyclobutane pyrimidine dimer is not clearly established.

Exploiting the interaction between halloysite and charged PNAs for their controlled release.

The design and development of nanomaterials that could be used in nanomedicine are of fundamental importance to obtain smart nanosystems for the treatment of several diseases. Halloysite, because of its interesting features, represents a suitable nanomaterial for the delivery of different biologically active species. Among them, peptide nucleic acids (PNAs) have attracted considerable attention in recent decades for their potential applications in both molecular antisense diagnosis and as therapeutic agents, although up to now, the actual clinical applications have been very limited.

Experimental and Computational Study for the Design of Sulfathiazole Dosage Form with Clay Mineral.

Sulfathiazole is an antimicrobial belonging to the family of sulfonamides, which were the first antibiotics to be discovered. Sulfathiazole is generally administered orally, and its main disadvantage is that it has low aqueous solubility, requiring high doses for its administration. This fact has led to side effects and the generation of bacterial resistance to the drug over time.

pH-responsive phthalate cashew gum nanoparticles for improving drugs delivery and anti-Trypanosoma cruzi efficacy.

Nanotechnology is a crucial technology in recent years has resulted in new and creative applications of nanomedicine. Polymeric nanoparticles have increasing demands in pharmaceutical applications and require high reproducibility, homogeneity, and control over their properties. Work explores the use of cashew phthalate gum (PCG) as a particle-forming polymer.

Kinetics of Drug Release from Clay Using Enhanced Sampling Methods.

A key step in the development of a new drug, is the design of drug-excipient complexes that lead to optimal drug release kinetics. Computational chemistry and specifically enhanced sampling molecular dynamics methods can play a key role in this context, by minimizing the need for expensive experiments, and reducing cost and time. Here we show that recent advances in enhanced sampling methodologies can be brought to fruition in this area.

The Effect of the Presence of Amino Acids on the Precipitation of Inorganic Chemical-Garden Membranes: Biomineralization at the Origin of Life.

If life developed in hydrothermal vents, it would have been within mineral membranes. The first proto-cells must have evolved to manipulate the mineral membranes that formed their compartments in order to control their metabolism. There must have occurred a biological takeover of the self-assembled mineral structures of the vents, with the incorporation of proto-biological molecules within the mineral membranes to alter their properties for life's purposes.

Experimental and Theoretical Studies on the Intercalation of Naproxen into the MgAl and ZnAl Layered Double Hydroxides by Ion Exchange Reaction.

In this work, Layered Double Hydroxide (LDH) materials carrying the worldwide administered non-steroidal anti-inflammatory drug naproxen (NAP), and the sodium naproxenate salt (NaNAP) for comparison, were studied by computational approaches aiming to model the structure of hybrid LDH-drug and shed light on NAP intercalation process. Atomic modeling calculations were performed at the quantum mechanical level based on Density Functional Theory and classical force fields based on empirical interatomic potentials. LDHNAP materials were prepared by ion exchange reaction from MgAl(OH)Cl and ZnAl(OH)Cl pristine phases.

Effects of Training on Cardiorespiratory Fitness in Triathletes: A Systematic Review and Meta-Analysis.

Unlabelled: Triathlon is an aerobic sport, which is commonly measured by maximal aerobic consumption (VOmax).

Objective: to analyze the changes produced in cardiorespiratory and physiological measurements during practice, which determine triathletes' performance level. A systematic review and a meta-analysis based on PRISMA protocol and registered in PROSPERO (CRD42020189076) was conducted.

In Vitro Wound-Healing Properties of Water-Soluble Terpenoids Loaded on Halloysite Clay.

Recently, mineral healing clays have gained much attention for wound-dressing applications. Here, we selected halloysite (HAL) clay as a biocompatible, non-toxic material that is useful as a drug delivery system to enhance the healing properties of water-soluble terpenoids 1-3 (). Terpenoids-loaded HAL clay () was prepared and characterized by adsorption equilibrium studies, X-ray powder diffraction (XRPD), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), Fourier-transform infrared (FTIR) spectroscopy, and release studies.

Theoretical Study of Retinol, Niacinamide and Glycolic Acid with Halloysite Clay Mineral as Active Ingredients for Topical Skin Care Formulations.

The adsorption of retinol, niacinamide and glycolic acid active ingredients on the internal surface of halloysite in an aqueous environment was explored at the molecular level by means of calculations based on quantum mechanics and force fields from empirical interatomic potentials. These active ingredients are stably adsorbed on the internal surface of halloysite forming hydrogen bonds between the hydrogen, oxygen and nitrogen atoms with the hydroxyl groups of the inner surface of the halloysite. In addition, electrostatic interaction between these active ingredients with the water molecules was observed.

Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air-Water Interface.

Theoretical determinations of absorption cross sections (σ) in the gas phase and molar extinction coefficients (ε) in condensed phases (water solution, interfaces or surfaces, protein or nucleic acids embeddings, etc.) are of interest when rates of photochemical processes, = ∫ ϕ(λ) σ(λ) (λ) dλ, are needed, where ϕ(λ) and (λ) are the quantum yield of the process and the irradiance of the light source, respectively, as functions of the wavelength λ. Efficient computational strategies based on single-reference quantum-chemistry methods have been developed enabling determinations of line shapes or, in some cases, achieving rovibrational resolution.

Study of Faujasite zeolite as a modified delivery carrier for isoniazid.

The adsorption of isoniazid in the Faujasite zeolite channels has been studied. For that, the influence of the pH from the solution media in the adsorption process was verified to enable higher amount of isoniazid retained. With the information of the best pH and the equilibrium time obtained with the kinetic study, an isotherm was constructed and the hybrid material obtained with the plateau concentration equilibrium was characterized with several techniques.

On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution.

Luminol is a popular molecule that is currently gaining further interest due to its potential role for non-invasive cancer treatments. Design of more efficient derivatives in this context would benefit from a clear knowledge on the origin of the distinct intensity and spectroscopic properties in protic and aprotic solvents observed experimentally, which are still not rationalized. By efficiently combining molecular dynamics, quantum methodologies based on density functional theory and multiconfigurational quantum chemistry and hybrid approaches, and developing herein a computational approach for accurately determining "molar negative extinction (or gain) coefficients of emission", we firstly demonstrate that the amino and imino forms of the 3-aminophthalate dianion are responsible for the chemiluminescence in protic and aprotic medium, respectively.

Polymer/Iron-Based Layered Double Hydroxides as Multifunctional Wound Dressings.

This work presents the development of multifunctional therapeutic membranes based on a high-performance block copolymer scaffold formed by polyether (PE) and polyamide (PA) units (known as PEBA) and layered double hydroxide (LDH) biomaterials, with the aim to study their uses as wound dressings. Two LDH layer compositions were employed containing Mg or Zn, Fe and Al cations, intercalated with chloride anions, abbreviated as Mg-Cl or Zn-Cl, or intercalated with naproxenate (NAP) anions, abbreviated as Mg-NAP or Zn-NAP. Membranes were structurally and physically characterized, and the in vitro drug release kinetics and cytotoxicity assessed.

Modeling of the adsorption of a protein-fragment on kaolinite with potential antiviral activity.

This work aimed at studying the potentiality of interactions between kaolinite surfaces and a protein-fragment (350-370 amino acid units) extracted from the glycoprotein E1 in the transmembrane domain (TMD) of hepatitis C virus capsid. A computational work was performed for locating the potential electrostatic interaction sites between kaolinite aluminol and siloxane surfaces and the residues of this protein-fragment ligand, monitoring the possible conformational changes. This hydrated neutralized kaolinite/protein-fragment system was simulated by means of molecular modeling based on atomistic force fields based on empirical interatomic potentials and molecular dynamic (MD) simulations.

Praziquantel-Clays as Accelerated Release Systems to Enhance the Low Solubility of the Drug.

Praziquantel is an antiparasitic drug indicated for the treatment of the schistosomiasis disease. This drug has very low aqueous solubility, requiring high oral doses for its administration which gives rise to side effects, therapeutic noncompliance and the appearance of resistant forms of the parasite. Clay minerals, like sepiolite and montmorillonite, are innocuous, non-toxic, biocompatible and low-cost excipients.

Correlation between Elemental Composition/Mobility and Skin Cell Proliferation of Fibrous Nanoclay/Spring Water Hydrogels.

Inorganic hydrogels formulated with spring waters and clay minerals are used to treat musculoskeletal disorders and skin affections. Their underlying mechanism of action for skin disorders is not clear, although it is usually ascribed to the chemical composition of the formulation. The aim of this study was to assess the composition and in vitro release of elements with potential wound healing effects from hydrogels prepared with two nanoclays and natural spring water.

Safety of Nanoclay/Spring Water Hydrogels: Assessment and Mobility of Hazardous Elements.

The presence of impurities in medicinal products have to be controlled within safety limits from a pharmaceutical quality perspective. This matter is of special significance for those countries and regions where the directives, guidelines, or legislations, which prescribe the rules for the application of some products is quite selective or incomplete. Clay-based hydrogels are quite an example of this matter since they are topically administered, but, in some regions, they are not subjected to well-defined legal regulations.

Wound Healing Activity of Nanoclay/Spring Water Hydrogels.

Background: hydrogels prepared with natural inorganic excipients and spring waters are commonly used in medical hydrology. Design of these clay-based formulations continues to be a field scarcely addressed. Safety and wound healing properties of different fibrous nanoclay/spring water hydrogels were addressed.

Carvacrol Prodrugs with Antimicrobial Activity Loaded on Clay Nanocomposites.

Background: Carvacrol, an essential oil with antimicrobial activity against a wide range of pathogens, and its water soluble carvacrol prodrugs (WSCP1-3) were intercalated into montmorillonite (VHS) interlayers to improve their stability in physiological media and promote their absorption in the intestine.

Methods: Intercalation of prodrugs by cation exchange with montmorillonite interlayer counterions was verified by X-ray powder diffraction and confirmed by Fourier transform infrared spectroscopy and thermal analysis.

Results: In vitro release studies demonstrated that montmorillonite successfully controlled the release of the adsorbed prodrugs and promoted their bioactivation only in the intestinal tract where carvacrol could develop its maximum antimicrobial activity.