Five Novel Polymorphs of Cardarine/GW501516 and Their Characterization by X-ray Diffraction, Computational Methods, Thermal Analysis and a Pharmaceutical Perspective.

GW501516, also known by the name of cardarine, is a synthetic peroxisome-proliferator-activated receptor delta (PPR-δ) agonist agent developed for applications in the treatment of metabolic disorders and cardiovascular diseases. A broad polymorph screening in various solvents and mixtures was completed in order to explore its capabilities to grow polymorphs. The crystal structures of four polymorphs were elucidated using single-crystal X-ray diffraction, while one structure was solved via a powder X-ray diffraction method. The solid state features (nature of intermolecular interactions) were investigated by computational methods. The polymorphs were further investigated by thermal DSC analysis and X-ray diffraction on powders. From a pharmaceutical perspective, the stability and solubility of the polymorphs were analyzed as well.

The Influence of Lyophilization Pretreatment and Whey Content on Whey and Gelatin-Based Hydrogels.

Whey and gelatin, natural polymers within the protein category, find widespread use in hydrogel formulations applied across the food, medical, and pharmaceutical industries. This study presents new characteristics of hydrogels based on whey, gelatin, and copper sulfate as a consequence of the additional steps in the preparation method, specifically refrigeration and freezing storage followed by lyophilization. The water state in hydrogels prior to lyophilization impacts the morphological appearance, with refrigerated hydrogels exhibiting a more regular and dense pore distribution, as shown by the Scanning Electron Microscopy (SEM) images. This observation aligns with the higher mobility of polymer chains indicated by T2 distributions in 1H nuclear magnetic resonance (RMN) relaxometry measurements. Changes in the intensity and amide-specific wavenumbers of the FTIR spectra of whey and gelatin proteins are evident in the Fourier Transformed Infrared (FTIR) spectra of crosslinked and frozen hydrogels before lyophilization. Moreover, the reinforcing effect in the hydrogel matrix, noted in mechanical tests, is attributed to increased polymer chain content and copper sulfate crosslinking.

Crystal Structure and Intermolecular Energy for Some Nandrolone Esters.

Nandrolone (Estr-4-en-17ß-ol-3-one) is a derivative of testosterone and a naturally occurring anabolic-androgenic agent which belongs to the steroid group. Crystal structures of four short, medium and long esterified forms of nandrolone, including propionate, phenylpropionate, cypionate and undecanoate were determined using single-crystal X-ray diffraction. Crystal packing, supramolecular features and intermolecular interactions were described based on a quantitative and qualitative Hirshfeld surfaces analysis accompanied by evaluation of crystal energies and intermolecular interactions computation. Also, the solubility of the esters was investigated from a pharmaceutical perspective.

Characterization of a Graphene Oxide-Reinforced Whey Hydrogel as an Eco-Friendly Absorbent for Food Packaging.

This study presents a structural analysis of a whey and gelatin-based hydrogel reinforced with graphene oxide (GO) by ultraviolet and visible (UV-VIS) spectroscopy, Fourier transform infrared spectroscopy (FT-IR), and X-ray diffraction (XRD). The results revealed barrier properties in the UV range for the reference sample (containing no graphene oxide) and the samples with minimal GO content of 0.66×10-3% and 3.33×10-3%, respectively, in the UV-VIS and near-IR range; for the samples with higher GO content, this was 6.67×10-3% and 33.33×10-3% as an effect of the introduction of GO into the hydrogel composite. The changes in the position of diffraction angles 2θ from the X-ray diffraction patterns of GO-reinforced hydrogels indicated a decrease in the distances between the turns of the protein helix structure due to the GO cross-linking effect. Transmission electron spectroscopy (TEM) was used for GO, whilst scanning electron microscopy (SEM) was used for the composite characterization. A novel technique for investigating the swelling rate was presented by performing electrical conductivity measurements, the results of which led to the identification of a potential hydrogel with sensor properties.

Structural Insights and Intermolecular Energy for Some Medium and Long-Chain Testosterone Esters.

Testosterone (17ß-Hydroxyandrost-4-en-3-one) is the primary male anabolic-androgenic steroid. The crystal structures of two medium and two long esterified forms of testosterone, including enanthate, cypionate, decanoate and undecanoate, were determined by X-ray single crystal diffraction. The samples were also characterized by powder X-ray diffraction, FT-IR spectroscopy and thermal analysis (DTA, TG). Crystal packings and supramolecular features were described. The analysis of structural features was accomplished by computational methods in terms of the type of intermolecular interactions, crystal energies and Hirshfeld surfaces analysis. From a pharmaceutical point of view, the solubility of compounds was investigated.

Antimicrobial Poly (Lactic Acid)/Copper Nanocomposites for Food Packaging Materials.

Composites based on polylactic acid (PLA) and copper for food packaging applications were obtained. Copper clusters were synthesized in polyethylene glycols 400 and 600, respectively, using ascorbic acid as a reducing agent, by reactive milling. Copper clusters were characterized by Scanning Electron Microscopy (SEM), Fourier Transform Infrared (FT-IR), and Ultraviolet-Visible (UV-VIS) spectroscopy. Copper/PLA composites containing Proviplast as plasticizer were characterized by FT-IR spectroscopy, mechanical tests, Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), absorption of the saline solution, contact angle, and antibacterial properties. It was observed that the concentration of Copper/PEG influenced the investigated properties. The mechanical properties of the samples decreased with the increasing of Copper/PEG concentration. We recorded the phase transformation temperatures and identified the exothermic or endothermic processes. The lowest absorption values were recorded in the case of the sample containing 1% Cu. The contact angle decreases with the increase in the concentration of the PEG 600-Cu mixture in the recipes. The increase in the content of Cu clusters favors the decrease in the temperature, taking place 15% wt mass losses. The obtained composites showed antibacterial properties for all tested strains. These materials could be used as alternative materials for obtaining biodegradable food packaging.

Structural Aspects and Intermolecular Energy for Some Short Testosterone Esters.

Testosterone (17ß-hydroxyandrost-4-en-3-one) is the primary naturally occurring anabolic-androgenic steroid. The crystal structures of three short esterified forms of testosterone, including propionate, phenylpropionate, and isocaproate ester, were determined via single-crystal X-ray diffraction. Furthermore, all the samples were investigated using powder X-ray diffraction, and their structural features were described and evaluated in terms of crystal energies and Hirshfeld surfaces. They were also compared with the base form of testosterone (without ester) and the acetate ester. Moreover, from a pharmaceutical perspective, their solubility was evaluated and correlated with the length of the ester.

New Composite Hydrogel Based on Whey and Gelatin Crosslinked with Copper Sulphate.

By-products from the meat and dairy industries are important sources of high biological value proteins. This paper explores possibilities for improving the swelling and integrity of a cross-linked whey and gelatin hydrogel with different amounts of CuSO4 × 5H2O. Overall, swelling tests demonstrate that cross-linked samples show a better hydration capacity and stability in the hydration medium, but different copper concentrations lead to different swelling behavior. At concentrations smaller than 0.39%, the sample lasts for 75 h in a water environment before beginning to disintegrate. At a concentration of copper sulphate higher than 0.55%, the stability of the sample increased substantially. The swelling kinetics has been investigated. The diffusion constant values increased with the increase in copper concentration, but, at the highest concentration of copper (0.86%), its value has decreased. Spectroscopy analyses such as Fourier transform infrared (FT-IR), X-ray diffraction (XRD), ultraviolet-visible spectroscopy (UV-VIS), and nuclear magnetic resonance (NMR) relaxometry analyses revealed changes in the secondary and tertiary structure of proteins as a result of the interaction of Cu2+ ions with functional groups of protein chains. In addition to its cross-linking ability, CuSO4 × 5H2O has also shown excellent antibacterial properties over common bacterial strains responsible for food spoilage. The result of this research demonstrates the potential of this hydrogel system as a unique material for food packaging.

Various Aspects Involved in the Study of Tooth Bleaching Procedure: A Questionnaire-Based Study.

A beautiful smile is an important feature when it comes to a pleasant appearance of the face, and one of the most common situations that drive patients to book a dental appointment is tooth discoloration. Tooth bleaching is the treatment of choice for extrinsic tooth discoloration, as it is a cheap, fast, and minimally invasive procedure. This study aimed to provide comparative information on the perceptions of both patients and dentists regarding different whitening methods and on the factors involved in people's willingness to recommend and use a bleaching procedure. In addition to this, this study evaluated the degree of satisfaction in relation to the bleaching methods and materials used; it also evaluated the following: negative side effects, economic characteristics and the patients' perceptions of the aesthetic appearance of their dental arches, especially tooth color. The subjects that participated in the present study were selected based on their background and were then divided into two categories. The first group consisted of 120 patients who had received tooth-bleaching treatments in dental clinics during the study and the second group consisted of 127 dentists. A conventional sampling method was used. The study aimed to define a relationship between multiple aspects of the tooth-bleaching procedure, including the patients' desires and their general knowledge of this procedure. Tooth color and the way it changes is a very important factor that motivates patients to come to the dentist for whitening procedures. Patients showed the highest levels of satisfaction with the results of in-office bleaching procedures. In the group consisting of dentists, satisfaction levels were higher for the procedure of home bleaching supervised by a dentist. Factors influencing the choice of bleaching materials are appreciated differently by dentists and patients. Furthermore, the rate of patients using OTC (over the counter) products was found to be high. Further research is needed to find more effective and safer alternatives to home tooth-bleaching procedures.

Swelling and Antimicrobial Activity Characterization of a GO-Reinforced Gelatin-Whey Hydrogel.

Whey-based hydrogel samples with increasing concentrations of graphene oxide (GO) were studied, against a control sample (M), for swelling behavior in light of nuclear magnetic resonance (NMR) and mathematical models of the diffusion process and for antibacterial activity. Graphene oxide (GO) is an optimal filler for whey-based hydrogels, giving them improved mechanical and swelling properties at low concentrations. Crosslinking induces a certain stiffness of the hydrogels, which is why only the first part of the swelling process (<60%) follows the first-order model, while during the whole time interval, the swelling process follows the second-order diffusion model. The NMR relaxometry results are consistent with the swelling behavior of GO-reinforced whey−gelatin composite hydrogels, showing that higher GO concentrations induce a higher degree of cross-linking and, therefore, lower swelling capacity. Only hydrogel samples with higher GO concentrations demonstrated antibacterial activity.

Preparation and In Vitro Characterization of Gels Based on Bromelain, Whey and Quince Extract.

The growing interest in the appearance and color of teeth has led to the emergence of a wide range of teeth whitening methods, both in dental offices and in patients' homes. Concerns about the possible side effects or toxic effects of peroxide-based whitening gels leads to the identification of alternative whitening methods, based on natural compounds with mild action on tooth enamel and remineralizing effect. In this context, this study describes the preparation and in vitro analysis of whitening gels based on natural active agents-bromelain, quince and whey-using organic (polyacrylate, polyethylene glycol) and/or inorganic (silicate) excipients. Five natural products gels were prepared, containing bromelain extract, quince extract and whey, in various proportions. Two supplementary gels, one containing Lubrizol and another containing SiO2, were prepared. All gels were submitted for multiple in vitro analysis such as: SDS-PAGE analysis, UV-vis and FTIR spectroscopy, SEM microscopy, antibacterial activity on Streptococcus mutans ATCC 25175, Porphyromonas gingivalis ATCC 33277, Enterococcus faecalis ATCC 29212, Escherichia coli ATCC 25922 and Staphylococcus aureus ATCC 25923. The quince extract sample was the only one which completely discolored the blue dye on SDS-PAGE analysis. On the UV-vis spectra, the 303 nm band is assigned to an in situ modified form of bromelain. SEM images of gels containing SiO2 particles show evident marks of these particles, while the rest of the gels containing Lubrizol or whey are more uniform. Regarding antibacterial tests, the SiO2 gel samples did not show inhibition in any strains, but the other tested samples varied in the size of the inhibition diameter depending on the amicrobial strain tested; the protease activity of bromelain modulates the composition of the added whey proteins. Bromelain added as a nanoencapsulated assembly better preserves its integrity. The prepared gels showed antibacterial properties.

Chemical Composition and Assessment of Antimicrobial Activity of Lavender Essential Oil and Some By-Products.

The producers of essential oils from the Republic of Moldova care about the quality of their products and at the same time, try to capitalize on the waste from processing. The purpose of the present study was to analyze the chemical composition of lavender (Lavanda angustifolia L.) essential oil and some by-products derived from its production (residual water, residual herbs), as well as to assess their "in vitro" antimicrobial activity. The gas chromatography-mass spectrometry analysis of essential oils produced by seven industrial manufacturers led to the identification of 41 constituents that meant 96.80-99.79% of the total. The main constituents are monoterpenes (84.08-92.55%), followed by sesquiterpenes (3.30-13.45%), and some aliphatic compounds (1.42-3.90%). The high-performance liquid chromatography analysis allowed the quantification of known triterpenes, ursolic, and oleanolic acids, in freshly dried lavender plants and in the residual by-products after hydrodistillation of the essential oil. The lavender essential oil showed good antibacterial activity against Bacillus subtilis, Pseudomonas fluorescens, Xanthomonas campestris, Erwinia carotovora at 300 µg/mL concentration, and Erwinia amylovora, Candida utilis at 150 µg/mL concentration, respectively. Lavender plant material but also the residual water and ethanolic extracts from the solid waste residue showed high antimicrobial activity against Aspergillus niger, Alternaria alternata, Penicillium chrysogenum, Bacillus sp., and Pseudomonas aeroginosa strains, at 0.75-6.0 µg/mL, 0.08-0.125 µg/mL, and 0.05-4.0 µg/mL, respectively.

The Influence of Enzymatic Hydrolysis of Whey Proteins on the Properties of Gelatin-Whey Composite Hydrogels.

Amino-acids, peptides, and protein hydrolysates, together with their coordinating compounds, have various applications as fertilizers, nutritional supplements, additives, fillers, or active principles to produce hydrogels with therapeutic properties. Hydrogel-based patches can be adapted for drug, protein, or peptide delivery, and tissue healing and regeneration. These materials have the advantage of copying the contour of the wound surface, ensuring oxygenation, hydration, and at the same time protecting the surface from bacterial invasion. The aim of this paper is to describe the production of a new type of hydrogel based on whey protein isolates (WPI), whey protein hydrolysates (WPH), and gelatin. The hydrogels were obtained by utilizing a microwave-assisted method using gelatin, glycerol, WPI or WPH, copper sulfate, and water. WPH was obtained by enzymatic hydrolysis of whey protein isolates in the presence of bromelain. The hydrogel films obtained have been characterized by FT-IR and UV-VIS spectroscopy. The swelling degree and swelling kinetics have also been determined.

Assessment and Characterization of Some New Photosensitizers for Antimicrobial Photodynamic Therapy (aPDT).

The novelty of this study consists on the formulation and evaluation of five complex experimental natural photosensitizers (PS): gel with oregano essential oil (O), gel with methylene blue (AM), gel with a mixture of essential oils (Thieves-H), gel with arnica oil and curcuma extract (CU) and gel with frankincense essential oil (T), used as photosensitizing agents (PS) in antimicrobial photodynamic therapy (aPDT) in the control of microbial biofilm in oral cavity. The experimental PS were characterized by gas chromatography-mass spectrometry (GC-MS), Fourier-transform infrared spectroscopy (FTIR), UV-Vis spectroscopy, cytotoxicity assay, antimicrobial effect and scanning electron microscopy (SEM). The IR spectra of the experimental PS with essential oils exhibit absorption bands due to the presence of water and glycerol in high quantities. The studied compounds had a reduced cytotoxic effect on cell cultures. The lowest cytotoxic effect was observed in experimental PS with oregano essential oil and methylene blue PS. Essential oils with proven antibacterial capabilities used in experimental PS confer antibacterial activity to the gels in which they are incorporated, an activity that may be more efficient use of a PDT therapy. Single bacteria were detected mainly by SEM after 12 h, while aggregate bacteria and micro colonies dominated the samples at 48 h.

Preparation and Characterization of Natural Bleaching Gels Used in Cosmetic Dentistry.

The novelty of this study consists of the formulation and characterization of three experimental bleaching gels with hydroxylapatite oxides and fluorine (G28®, G29®, G30®) based on natural fruit extracts compared to the commercial Opalescence 15% (GC, Ultradent, South Jordan, UT, USA). Studies have been conducted on the effect that the experimental bleaching gels have on the color and morphology of different restorative materials (Nanofill®-Schulzer, P.L. Superior Dental Materials GmbH, Hamburg, Germany, and experimental nanocomposites (P11®, P31®, P61®)), immersed in coffee and artificial saliva (for 10 days and 30 days). The study also includes a cytotoxicity test on the gels and nanocomposites after bleaching, with ISO 109993-5 protocols on human dental follicle stem cells. UV-VIS spectroscopy, computerized measurement, and fluorescence spectrometry were used in order to observe the color changes, while the microstructure of the surface was investigated by Scanning Electron Microscopy (SEM). All of the samples immersed in coffee showed the highest color shift in comparison to the baseline. The color difference ΔE values obtained using the two methods (UV-Vis, computerized based on digital images) both after coloring and bleaching, respectively, were different for all four types of nanocomposites stored in the coffee, while no difference was observed in those stored in artificial saliva. The studied experimental gels and nanocomposites had a low cytotoxic effect on cell cultures after bleaching.

Utilization of granular activated carbon adsorber for nitrates removal from groundwater of the Cluj region.

The level of nitrates from groundwater from Cluj County and other areas from Romania have increased values, exceeding or getting close to the allowed limit values, putting in danger human and animal heath. In this study we used granular activated carbon adsorbent (GAC) for nitrate (NO(-)3) removal for the production of drinking water from groundwater of the Cluj county. The influences of the contact time, nitrate initial concentration, and adsorbent concentration have been studied. We determined the equilibrium adsorption capacity of GAC, used for NO(-)3 removal and we applied the Langmuir and Freundlich isotherm models. Ultraviolet-visible (UV-Vis) and Fourier transform infrared (FTIR) spectroscopy, X ray diffraction (XRD), Scanning Electron Microscopy (SEM) were used for process characterization. We also determined: pH, conductivity, Total Dissolved Solids and Total Hardness. The GAC adsorbents have excellent capacities of removing nitrate from groundwater from Cluj County areas.

Toxicity caused by para-substituted phenols on Tetrahymena pyriformis: the structure-activity relationships

The toxicity of thirty para-substituted phenols on Tetrahymena pyriformis was modelled using an original methodology that uses the complex structural information of the compounds. Two models were built. The methodology allows atomic properties to be assigned to toxicity based on the selection of pairs of descriptors from the entire family, which is called Molecular Descriptors Family (MDF). One model has two independent structural descriptors and the other has four. The model with four descriptors proved to have high estimated and predictive abilities (over 97 percent of toxicity could be explained by structural information). The partial charge distribution by bonds (molecular topology) and space (molecular geometry) interaction proved to be related with the toxicity of para-substituted phenols on Tetrahymena pyriformis. The predictive ability of the model was tested by using the following methods: the cross-validation leave-one-out and the training versus test experiments. The comparisons among the models were performed using the correlated correlations method. The embedding of the complex information from the structure using MDF methodology can lead to further investigations of the mechanism of chemicals toxicity on Tetrahymena pyriformis.