A step-by-step simulation code for estimating yields of water radiolysis species based on electron track-structure mode in the PHITS code.

Objective. Time-dependent yields of chemical products resulting from water radiolysis play a great role in evaluating DNA damage response after exposure to ionizing radiation. Particle and Heavy Ion Transport code System (PHITS) is a general-purpose Monte Carlo simulation code for radiation transport, which simulates atomic interactions originating from discrete energy levels of ionizations and electronic excitations as well as molecular excitations as physical stages. However, no chemical code for simulating water radiolysis products exists in the PHITS package.Approach.Here, we developed a chemical simulation code dedicated to the PHITS code, hereafter calledPHITS-Chemcode, which enables the calculation of theGvalues of water radiolysis species (•OH, eaq-, H2, H2O2etc) by electron beams.Main results.The estimatedGvalues during 1 µs are in agreement with the experimental ones and other simulations. ThisPHITS-Chemcode also simulates the radiolysis in the presence of OH radical scavengers, such as tris(hydroxymethyl)aminomethane and dimethyl sulfoxide. Thank to this feature, the contributions of direct and indirect effects on DNA damage induction under various scavenging capacities can be analyzed.Significance.This chemical code coupled with PHITS could contribute to elucidating the mechanism of radiation effects by connecting physical, physicochemical, and chemical processes.

Biogenic silica microparticles as a new and sustainable cosmetic ingredient: Assessment of performance and quality parameters.

The demand for sustainable products is increasing worldwide and cosmetic industry is not an exception. Besides exploring nature as source of new ingredients, their production must be sustainable and should use environmentally friendly processes. In this work, biogenic silica microparticles were synthesized from sugarcane ash, and their potential application as cosmetic and skincare ingredient was evaluated. For such application, several properties were validated, including cytotoxicity in skin keratinocytes, potential sensitization effect on skin peptides, stimulation of pro-collagen I alpha 1, wound healing capacity, as well as the ingredient stability along a storage period. Biogenic silica showed to be non-cytotoxic on skin keratinocytes, at concentrations up to 5 wt%, and non-skin sensitizer. A positive effect on the stimulation of pro-collagen I alpha 1 suggests a potential anti-ageing activity, while the migration of fibroblasts to a wounded area suggests a regenerative capacity. Under an accelerated stability study, biogenic silica showed an increase on the loss on drying, but no changes were observed on its functional properties, mainly oil absorption capacity, as well the microbiological quality, which was maintained. Overall, novel biogenic silica microparticles produced from a sustainable source are safe, stable over time and have potential to be used as a cosmetic and skincare ingredient.

Avaliação da taxa de recidiva do tratamento da onicocriptose com matricectomia parcial seguida de fenolização da matriz ungueal por 45 segundos / Assessment of the recurrence rate of onychocryptosis treatment with partial matricectomy followed by phenolization of the nail matrix for 45 seconds

Introdução: A onicocriptose é uma das queixas mais comuns envolvendo as unhas dos pés nos consultórios médicos. Recentemente, a matricectomia do corno lateral da matriz ungueal seguida da fenolização foi considerada a técnica mais eficaz para o tratamento da onicocriptose. As principais variações na técnica cirúrgica envolvem o questionamento quanto ao tempo de contato do fenol com a matriz ungueal. Objetivo: Avaliar a taxa de recidiva do tratamento da onicocriptose através da quimiocauterização do corno lateral da matriz ungueal com fenol 88% por 45 segundos. Metodologia: Estudo observacional, retrospectivo, baseado na análise de registros fotográficos dos pacientes submetidos à matricectomia parcial seguida de fenolização da matriz ungueal por 45 segundos no Hospital do Servidor Público Municipal de São Paulo entre os anos de 2010-2022. Os pacientes foram acompanhados por 6 meses após o procedimento, com registro fotográfico do sítio operado. Foi considerada recidiva a presença de qualquer espícula ungueal ou sinal de encravamento decorrente da presença dela em qualquer momento do seguimento. Resultados: Avaliadas um total de 802 cirurgias. 52,1% da amostra era do gênero feminino e a dobra mais acometida foi a lateral (54,5%). As unhas mais acometidas foram as do hálux esquerdo e hálux direito (49,3 e 48% respectivamente). A taxa de recidiva em 6 meses foi igual a 1,87% (Intervalo de Confiança de 95%: 0,93% - 2,81%). Pacientes com cirurgia na dobra medial apresentaram maior risco de recidiva em relação a pacientes com cirurgia na dobra lateral (p-valor = 0,008). Conclusão: A redução do tempo de contato do fenol 88% com a matriz ungueal é eficaz, apresentando baixas taxas de recidiva. São necessários estudos prospectivos para melhor avaliar a morbidade pós-operatória. Palavras-chave: Unhas encravadas. Fenol. Cirurgia ambulatorial. Recidiva.

Quality Assessment of Goldenrod, Milkweed and Multifloral Honeys Based on Botanical Origin, Antioxidant Capacity and Mineral Content.

The goal of the study was to evaluate the pollen spectrum, antioxidant capacity and mineral content of four Hungarian honey types, using multivariate statistical analysis. The light colored honeys were represented by milkweed honey and a multifloral (MF) honey with dominant pollen frequency of linden (MF-Tilia); the darker ones were goldenrod honey and a multifloral honey with Lamiaceae pollen majority (MF-Lamiaceae). The pollen spectrum of the samples was established with melissopalynological analysis. The absorbance of the honeys positively correlated with the antioxidant capacity determined with three of the used methods (TRC, TEAC, DPPH), but not with ORAC. The latter method correlated negatively also with other antioxidant methods and with most of the mineral values. MF-Tilia had high ORAC value, K and Na content. The MF-Lamiaceae had the highest K, Mg, P, S, Cu and Zn content, the last five elements showing strict correlation with the TRC method. The darker goldenrod honey had higher SET values and total mineral content, than the milkweed honey. The above character-sets facilitate identification of each honey type and serve as indicators of variety. The antioxidant levels and mineral content of honeys allowed their clear separation by principal component analysis (PCA).

Assessment of physical, microstructural, thermal, techno-functional and rheological characteristics of apple (Malus domestica) seeds of Northern Himalayas.

In this research, two common apple seed cultivars Viz: 'Golden Delicious' (GD) and 'Red Delicious' (RD) of Northern Himalayan region were characterized for physical, techno-functional, microstructure, thermal, and rheological properties. Seeds showed a significant difference in width, arithmetic, and geometric mean diameters, volume, and surface area. Proximate analysis results revealed that seed flours have high oil content (> 20%) and are potentially rich sources of protein (> 40%). Color analysis of flours indicated their satisfactory whiter color with higher brightness values (L* ˃ 75), resulting from the reduced particle size which allows greater light penetration and relatively lower a* (< 1.5) and b* (< 11) values. Techno-functional attributes including water/oil absorption capacity, emulsifying capacity, and emulsion stability were significantly higher in RD than GD flour. There was also a significant difference in the average particle size of seed flours. Flour micrographs indicated the presence of oval/spherical-shaped starch granules embedded in dense protein matrix while, Differential Scanning calorimeter (DSC) revealed exothermic transition enthalpies for seed flours. Additionally, seed flours depicted high elastic modulus (G'), suggesting their suitability for modifying food texture. It was concluded that apple seeds exhibit significant potential for use in formulating protein-enriched foods while contributing to reducing industrial wastage.

Assessment of Agroeconomic Indicators of Sesamum indicum L. as Influenced by Application of Boron at Different Levels and Plant Growth Stages.

To achieve the nutritional target of human food, boron (B) has been described as an essential mineral in determining seed and theoretical oil yield of Sesamum indicum L. The research to increase its cultivation is garnering attention due to its high oil content, quality and its utilization for various purposes, which include human nutrition as well as its use in the food industry. For this, a two-year field experiment was performed at PAU, Punjab, India to determine the effect of different concentrations of foliar-applied B (20, 30 and 40 mg L-1) and different growth stages of crop, i.e., we measured the effects on agroeconomic indicators and certain quality parameters of sesame using different concentrations of B applied at the flowering and capsule formation stages as compared to using water spray and untreated plants. Water spray did not significantly affect the studied parameters. However, B application significantly increased the yield, uptake, antioxidant activity (AOA) and theoretical oil content (TOC) compared to those of untreated plants. The maximum increase in seed yield (26.75%), B seed and stover uptake (64.08% and 69.25%, respectively) as well as highest AOA (69.41%) and benefit to cost ratio (B:C ratio 2.63) was recorded when B was applied at 30 mg L-1 at the flowering and capsule formation stages. However, the maximum sesame yield and B uptake were recorded when B was applied at a rate of 30 mg L-1. A significant increase in TOC was also recorded with a B application rate of 30 mg L-1. For efficiency indices, the higher values of boron agronomic efficiency (BAE) and boron crop recovery efficiency (BCRE) were recorded when B was applied at 20 mg L-1 (5.25 and 30.56, respectively) and 30 mg L-1 (4.96 and 26.11, respectively) at the flowering and capsule formation stages. In conclusion, application of B @ 30 mg L-1 at the flowering and capsule formation stages seemed a viable technique to enhance yield, B uptake and economic returns of sesame.

Study on the Introduction of Solid Fat with a High Content of Unsaturated Fatty Acids to Gluten-Free Muffins as a Basis for Designing Food with Higher Health Value.

BACKGROUND: Shortenings are high in undesirable nutritionally saturated fatty acids. The aim of the study was to produce gluten-free muffins (GFM) of increased health quality and available to people intolerant to gluten, in which the shortenings were replaced with solid oleogels, consisting of 95% rapeseed oil. METHODS: The dough and baked products were subjected to physical, textural, and structural analyses. Moreover, the fatty acids composition, chemical quality of fats extracted from muffins, and color of the products were determined. The dough was also observed at 600× magnification in bright field and polarized light microscopy, and microtomographic analysis of the structure of GTM was performed. RESULTS: There was no effect of the type of lipids on physical properties, including water content in gluten-free muffins. However, the baked products differed in total porosity and brightness, as well as intensity of red and yellow colors. The use of rapeseed oil oleogels, instead of shortening in the muffin recipe, resulted in a decrease in the dietary undesirable SFA in lipid fractions (by approximately 40%), an increase in the content of MUFA (by approximately 30%), and an increase in the content of PUFA (by approximately 15%), with acceptable chemical quality. CONCLUSIONS: Research confirms the possibility of obtaining products with increased nutritional value available to consumers on a gluten-free diet.

Humidifier disinfectant, sodium dichloroisocyanurate (NaDCC): assessment of respiratory effects to protect workers' health.

In South Korea, it has been found that biocides used to control and eliminate harmful organisms are used as humidifier disinfectants and cause lung disease in users. Hence, efforts have been focused on studying the toxicity of biocides in workers who handle them. The purpose of this study was to evaluate the effects of inhalation exposure to sodium dichloroisocyanurate (NaDCC) to protect the health of workers handling NaDCC. F344 rats were exposed to 0.8-, 4-, and 20-mg/m3 of NaDCC for 6 h per day, 5 days per week for 14 days, and the recovery period after exposure was 14 days. In the 20-mg/m3-exposure group, we observed a decrease in food intake in females, a weight loss in males, and a decrease in partially active thromboplastin time in males and females 2 weeks after exposure. We noted a decrease in white blood cells in males in the 4- and 20-mg/m3-exposed groups. Both males and females in the 20-mg/m3 group and males in the 4-mg/m3 group showed irritation in the larynx related to test substance exposure. However, these findings were not observed in the recovery group. The main target organs affected by repeated 2-week inhalation exposure to NaDCC were the nasal cavity and larynx in the upper respiratory tract. The No Observed Adverse Effect Level (NOAEL) was considered to be 0.8 mg/m3 because effects related to NaDCC exposure were observed even at of 4 mg/m3, and these effects were found to be reversible.

Assessment of the Botanical Origin of Polish Honeys Based on Physicochemical Properties and Bioactive Components with Chemometric Analysis.

Is it possible to characterize the types of honey based on their chemical composition, their content of bioactive substances, and their physicochemical properties? The objective of this study was a comparative analysis of four types of honey from the Carpathian Foothills area, located in south-east Poland, based on the content of the main phenolic acids and proline, the mineral composition, and selected physicochemical properties. Most analyses, such as those of phenolic acids, sugars, and proline content, in honey samples were performed using chromatographic methods. These experiments demonstrated that honeydew honeys were the richest in phenolic acids, minerals, as well as oligosaccharides, compared to other honeys. Dark-colored honeys were characterized by the highest proline content. The dominant elements in all types of honey were potassium and calcium. The results of the present study show that analyses of specific phenolic acids, minerals, proline, and sugar content, in combination with chemometrics analysis, may successfully differentiate between the biological origins of honey samples and allow the preliminary verification of the samples before performing time-consuming pollen analysis.

Tea Bags for Fmoc Solid-Phase Peptide Synthesis: An Example of Circular Economy.

Peptide synthesis is an area with a wide field of application, from biomedicine to nanotechnology, that offers the option of simultaneously synthesizing a large number of sequences for the purpose of preliminary screening, which is a powerful tool. Nevertheless, standard protocols generate large volumes of solvent waste. Here, we present a protocol for the multiple Fmoc solid-phase peptide synthesis in tea bags, where reagent recycling steps are included. Fifty-two peptides with wide amino acid composition and seven to twenty amino acid residues in length were synthesized in less than three weeks. A clustering analysis was performed, grouping the peptides by physicochemical features. Although a relationship between the overall yield and the physicochemical features of the sequences was not established, the process showed good performance despite sequence diversity. The recycling system allowed to reduce N, N-dimethylformamide usage by 25-30% and reduce the deprotection reagent usage by 50%. This protocol has been optimized for the simultaneous synthesis of a large number of peptide sequences. Additionally, a reagent recycling system was included in the procedure, which turns the process into a framework of circular economy, without affecting the quality of the products obtained.

Seaweed Polysaccharide Based Products and Materials: An Assessment on Their Production from a Sustainability Point of View.

Among the various natural polymers, polysaccharides are one of the oldest biopolymers present on the Earth. They play a very crucial role in the survival of both animals and plants. Due to the presence of hydroxyl functional groups in most of the polysaccharides, it is easy to prepare their chemical derivatives. Several polysaccharide derivatives are widely used in a number of industrial applications. The polysaccharides such as cellulose, starch, chitosan, etc., have several applications but due to some distinguished characteristic properties, seaweed polysaccharides are preferred in a number of applications. This review covers published literature on the seaweed polysaccharides, their origin, and extraction from seaweeds, application, and chemical modification. Derivatization of the polysaccharides to impart new functionalities by chemical modification such as esterification, amidation, amination, C-N bond formation, sulphation, acetylation, phosphorylation, and graft copolymerization is discussed. The suitability of extraction of seaweed polysaccharides such as agar, carrageenan, and alginate using ionic solvent systems from a sustainability point of view and future prospects for efficient extraction and functionalization of seaweed polysaccharides is also included in this review article.

A physicochemical assessment of the thermal stability of dextrin-colistin conjugates.

Attachment of polysaccharide carriers is increasingly being used to achieve precision delivery and improved effectiveness of protein and peptide drugs. Although it is clear that their clinical effectiveness relies on the purity and integrity of the conjugate in storage, as well as following administration, instability of polysaccharide-based conjugates can reduce the protective efficacy of the polymer, which may adversely affect the bioactive's potency. As a model, these studies used dextrin-colistin conjugates, with varying degrees of polymer modification (1, 2.5 and 7.5 mol% succinoylation) to assess the effect of storage temperature (- 20, 4, 21 and 37 °C) and duration (up to 12 months) on saccharide and colistin release and antimicrobial activity. Estimation of the proportion of saccharide release (by comparison of area under the curve from size exclusion chromatograms) was more pronounced at higher temperatures (up to 3 and 35% at - 20 °C and 37 °C, respectively after 12 months), however, repeated freeze-thaw did not produce any measurable release of saccharides, while addition of amylase (20, 100, 500 IU/L) caused rapid release of saccharides (> 70% total within 24 h). At all temperatures, conjugates containing the lowest degree of succinoylation released the highest proportion of free colistin, which increased with storage temperature, however no trend in saccharide release was observed. Despite the clear physical effects of prolonged storage, antimicrobial activity of all samples was only altered after storage at 37 °C for 12 months (> threefold decreased activity). These results demonstrate significant release of saccharides from dextrin-colistin conjugates during prolonged storage in buffered solution, especially at elevated temperature, which, in most cases, did not affect antimicrobial activity. These findings provide vital information about the structure-activity relationship of dextrin-colistin conjugates, prior to full-scale commercial development, which can subsequently be applied to other polysaccharide-protein and -peptide conjugates.

Preclinical Assessment Addressing Intravenous Administration of a [68Ga]Ga-PSMA-617 Microemulsion: Acute In Vivo Toxicity, Tolerability, PET Imaging, and Biodistribution.

It has been herein presented that a microemulsion, known to be an effective and safe drug delivery system following intravenous administration, can be loaded with traces of [68Ga]Ga-PSMA-617 without losing its properties or causing toxicity. Following tolerated IV injections the capability of the microemulsion in altering [68Ga]Ga-PSMA-617 distribution was presented at 120 min post injection based on its ex vivo biodistribution results.

Replacement of grain maize with spineless cactus in the diet of dairy goats.

Spineless cactus (Nopalea cochenillifera) is widely used in animal feed in semi-arid regions, due to the adaptive characteristics to such conditions and for having high levels of soluble carbohydrates. This research article describes the effect of replacing grain maize with spineless cactus in the diet of dairy goats on dry matter intake, water intake, milk yield, milk physicochemical characteristics and diet production costs. Eight multiparous Anglo Nubian goats were fed diets in which grain maize was replaced with spineless cactus at four levels (0, 33, 66, and 100%) in a double 4 × 4 Latin square design. Milk yield was measured and samples collected in the last three days of each period for physicochemical analysis and for determining nutrient intake. Diet production costs were also determined. Replacing maize with spineless cactus did not influence dry matter intake. Water intake via the drinker decreased linearly in response to the increasing levels of spineless cactus in the diet. The replacement of maize with spineless cactus did not change milk yield or physicochemical parameters. Total feed cost and the percentage of revenue losses from feed decreased with the replacement. Therefore, spineless cactus can fully replace grain maize in the diet of dairy goats, as it does not change dry matter intake or milk yield, but rather reduces feed costs and the drinking-water intake of goats.

A Data-Mining Approach for the Quantitative Assessment of Physicochemical Properties of Molecular Compounds in the Skin Flux.

This paper aimed to provide an insight into the mechanism of transdermal penetration of drug molecules with respect to their physicochemical properties, such as solubility (S), the presence of enantiomer (ET) and logarithm of octanol-water partition coefficient (log P), molecular weight (MW), and melting point (MP). Propionic acid derivatives were evaluated for their flux through full-thickness skin excised from hairless mice upon being delivered from silicone-based pressure-sensitive adhesive (PSA) matrices in the presence or absence of various enhancers. The skin fluxes of model compounds were calculated based on the data obtained using the method engaged with the diffusion cell system. The statistical design of experiments (DoE) based on the factorial approach was used to find variables that have a significant impact on the outcomes. For the prediction of skin flux, a quantitative equation was derived using the data-mining approach on the relationship between skin permeation of model compounds (~125 mg/ml) and involved physicochemical variables. The most influential variables for the skin flux of propionic acid derivatives were the melting point (0.97) followed by the presence of enantiomer (0.95), molecular mass (0.93), log P values (0.86), and aqueous solubility (0.80). It was concluded that the skin flux of molecular compounds can be predicted based on the relationship between their physicochemical properties and the interaction with cofactors including additives and enhancers in the vehicles.

Quality Assessment of Five Mono-cultivar Virgin Olive Oils Produced in Longnan (China) from 2013 to 2017.

The aim of this work was to evaluate the quality of the five mono-cultivar (Frantoio, Leccino, Picholine, Coratina and Ezhi-8) virgin olive oils (Mc-VOOs) produced in Longnan (China) from 2013 to 2017 through analysing the organoleptic quality, physicochemical properties, phenolic contents, antioxidant activity and fatty acid composition. The leading principal components for assessing the quality of Mc-VOOs were extracted by principal component analysis (PCA). The results indicated that the five Mc-VOOs showed obvious differences (p < 0.05) in flavour and substance composition with the variation of cultivar and production year; however, the same cultivar of VOO displayed certain homogeneity in five consecutive years of assessment. The five Mc-VOOs were rich in phenolic compounds and unsaturated fatty acids such as oleic acid. The quality of VOO was mainly determined by the genetic characteristics of olive cultivar, meanwhile, fruit maturity, soil and climate factors also affected its quality. The content of phenolic compound, DPPH· scavenging rate, proportion of unsaturated fatty acids and iodine value of Coratina were the highest, on the contrary, Ezhi-8 was the lowest in general. The results of PCA showed that the five leading principal components to evaluate the quality of Mc-VOOs were oleic acid, linoleic acid, acid value, total phenol and trace components (such as C20:1 and squalene) successively. In conclusion, the five Mc-VOOs from Longnan show excellent quality and have certain uniformity in different production years.

Evaluación de la calidad del agua de un río tropical usando índices bióticos, fisicoquímicos y de diversidad / Water quality assessment of a tropical stream using biotic, physicochemical and diversity indices

Introducción: Los ríos andinos en Colombia están fuertemente influenciados por diferentes actividades antrópicas. Los macroinvertebrados han sido utilizados para evaluar la calidad del agua en estos ecosistemas. Objetivo: Este estudio analizó el comportamiento de diferentes índices basados en macroinvertebrados para evaluar la calidad del agua del tramo medio-bajo del río Jordán en Jamundí (Colombia). Materiales y métodos: Se ubicaron tres estaciones de muestreo: E1 (1173 m.s.n.m.), E2 (1069 m.s.n.m.) y E3 (1019 m.s.n.m.). Se colectaron individuos en grava, bolos y macrófitas (n=15) y se midieron las concentraciones de variables fisicoquímicas y microbiológicas (n=15). Se evaluaron los índices de calidad de agua ICA-NSF y bióticos (BMWP/Univalle, ASPT y EPT) y los índices de Shannon-Weaver, Margalef y Simpson. Se realizó una correlación de Spearman entre las matrices de similitud biótica y ambiental. Resultados: El ICA-NSF presentó variaciones espacio temporales no significativas entre las estaciones de muestreo, con calidades de agua entre "regular" y "excelente". Los índices de diversidad mostraron que la equidad y riqueza son mayores en la estación E1. El BMWP/Univalle evidenció la influencia de las diferentes actividades sobre la subcuenca del río Jordán, clasificando la estación E1 como "Buena", E2 "Aceptable" y E3 "Dudosa". Las variables que mejor explicaron el patrón de diversidad fueron las asociadas a la contaminación orgánica (DBO5 y Coliformes totales). Conclusiones: Integralmente, los índices muestran que la mejor calidad del agua se presenta en la estación E1 donde la influencia de las actividades antrópicas es menor.

Introduction: Andean rivers in Colombia are heavily influenced along the drainage basin by various human activities. Aquatic macroinvertebrates have been used in different water environments to assess water quality in rivers. Objective: This study analyzed the behavior of different biotic indices to assess water quality of the lower middle section of the Jordan River in the department of Valle del Cauca, Colombia. Materials and methods: Sampling sites were situated at different altitudes as well with different anthropogenic influences. Physicochemical and microbiological parameters (n = 15) were measured, simultaneously with biological variables. Individuals were collected in gravel, pebbles and macrophytes (n = 15) using Surber nets (0.36 m2, 500 µm) a screen net (1.6 m2, 350 µm) and a D-net (0.9 m2, 500 µm). The water quality index (NSF ICA), biotic indices BMWP/Univalle, ASPT, EPT, and the Shannon-Weaver Equity index, Margalef Diversity index and Simpson's dominance index were evaluated to determine the macroinvertebrate assemblage through sampling sites. Spearman correlation between matrices of biotic and environmental similarity, using PRIMER® software was used to determine relationship between physicochemical variables and biodiversity. Results: The water quality index ICA-NSF showed spatio-temporal variations with water qualities between "regular" and "excellent". Diversity indices showed that equity and wealth are greater at site E1, where the influence of pollution is low. Biotic indices behaved variably, BMWP/Univalle index reflected more adequately the influence of human activities of the Jordan River sub-basin. Conclusions: The variables that best explained the pattern of diversity were those associated with organic pollution (BOD5 and total coliforms).

Highly efficient free radical-scavenging property of phenolic-functionalized chitosan derivatives: Chemical modification and activity assessment.

Chitosan is an abundant and renewable polysaccharide, and chemical modification can be used to enhance the biological properties of chitosan. In this study, monophenol and ortho-diphenol were introduced to chitosan through chemical modification to get chitosan derivatives owned high antioxidant activity. Their free radical-scavenging activity against three free radicals and reduction ability was tested. Based on the four antioxidant assay, the antioxidant ability of the synthesized chitosan derivatives exhibited a remarkable improvement over chitosan. The IC50 of inhibition of DPPH, hydroxyl (OH), and superoxide (O2-) radical-scavenging was 41-172, 10-89, and 14-38 µg/mL, respectively. Meanwhile, ortho-diphenol was more efficient group than monophenol on the improvement of antioxidant ability of chitosan derivatives. The possible free radical-scavenging mechanism, including the number of the hydroxyl groups and the presence ortho-dihydroxy substitution for the antioxidant ability were discussed. In vitro studies demonstrated that the constructed chitosan derivatives have good biocompatibility, and good antioxidant capacity to reduce oxidative stress. Functionalization of chitosan with phenolic group allows the possible applications on the therapy of oxidative-related diseases.

Comparative Assessment of Protein Kinase Inhibitors in Public Databases and in PKIDB.

Since the first approval of a protein kinase inhibitor (PKI) by the Food and Drug Administration (FDA) in 2001, 55 new PKIs have reached the market, and many inhibitors are currently being evaluated in clinical trials. This is a clear indication that protein kinases still represent major drug targets for the pharmaceutical industry. In a previous work, we have introduced PKIDB, a publicly available database, gathering PKIs that have already been approved (Phase 4), as well as those currently in clinical trials (Phases 0 to 3). This database is updated frequently, and an analysis of the new data is presented here. In addition, we compared the set of PKIs present in PKIDB with the PKIs in early preclinical studies found in ChEMBL, the largest publicly available chemical database. For each dataset, the distribution of physicochemical descriptors related to drug-likeness is presented. From these results, updated guidelines to prioritize compounds for targeting protein kinases are proposed. The results of a principal component analysis (PCA) show that the PKIDB dataset is fully encompassed within all PKIs found in the public database. This observation is reinforced by a principal moments of inertia (PMI) analysis of all molecules. Interestingly, we notice that PKIs in clinical trials tend to explore new 3D chemical space. While a great majority of PKIs is located on the area of "flatland", we find few compounds exploring the 3D structural space. Finally, a scaffold diversity analysis of the two datasets, based on frequency counts was performed. The results give insight into the chemical space of PKIs, and can guide researchers to reach out new unexplored areas. PKIDB is freely accessible from the following website: http://www.icoa.fr/pkidb.

Structural, physical characteristics and biological activities assessment of scleroglucan from a local strain Athelia rolfsii TEMG.

Athelia rolfsii TEMG (MH 236106) an exopolysaccharide (EPS) producing fungal strain was isolated and identified. Extraction, purification, characterization, antimicrobial, antioxidant, antiviral and antitumor activities of the polysaccharide were investigated. It characterized as a homopolysaccharide of glucose with a molecular weight of 345.622 kDa. The identification of the polysaccharide was conducted using scanning electron microscopy, energy dispersive X-ray analysis, 1H and 13C NMR spectra. The existence of ß-1,3 and ß-1,6 linkages suggests that EPS could be scleroglucan. The purified scleroglucan showed considerable antibacterial and antioxidant activities. The results indicated that, there was no cytotoxicity on normal cell (W138) and no effect on tumor cell lines including HepG2 and PC3 showing IC50 of 5096.83, 5885.80 and 4803.90 µg/mL, respectively. The results showed also that Sclg could reduce the cytopathic effect by 50% (EC50) at 15 and 50 µg/mL of herpes simplex virus type-1 (HSV-1) and influenza virus (H5N1), respectively.