Design, Synthesis, Molecular Docking, and ADME-Tox Investigations of Imidazo[1,2-a]Pyrimidines Derivatives as Antimicrobial Agents.

A convenient and effective synthesis of imidazo[1,2-]pyrimidine derivatives has been developed under microwave irradiations using AlO as a catalyst in solvent-free conditions. The functionalized imidazo[1,2-]pyrimidine derivatives are useful in biochemistry and medical science. In our investigation, the antimicrobial activity of the synthesized compounds was evaluated against 13 microorganisms, including 6 Gram-positive bacteria, 4 Gram-negative bacteria, and 3 pathogenic fungi.

Effect of Gold Nanoparticles on the Physical Properties of an Epoxy Resin.

The effect of doping the bisphenol A diglycidyl ether (DGEBA)/m-xylylenediamine (mXDA) system with gold nanoparticles (AuNP) has been studied with differential scanning calorimetry (DSC), thermogravimetric analysis, dynamic mechanical analysis (DMA), and dielectric analysis (DEA). The evolved heat (Δ), the glass transition temperature (), and the associated activation energies of this relaxation process have been determined. Below a certain concentration of AuNPs (=8.

Analysis of the Electron Density of a Water Molecule Encapsulated by Two Cholic Acid Residues.

Cholic acid is a trihydroxy bile acid with a nice peculiarity: the average distance between the oxygen atoms (O7 and O12) of the hydroxy groups located at C7 and C12 carbon atoms is 4.5 Å, a value which perfectly matches with the O/O tetrahedral edge distance in Ih ice. In the solid phase, they are involved in the formation of hydrogen bonds with other cholic acid units and solvents.

Efficient Synthesis of 2-Aminopyridine Derivatives: Antibacterial Activity Assessment and Molecular Docking Studies.

Unlabelled: A new and suitable multicomponent one-pot reaction was developed for the synthesis of 2-amino-3-cyanopyridine derivatives.

Background: This synthesis was demonstrated by the efficient and easy access to a variety of substituted 2-aminopyridines using enaminones as key precursors under solvent-free conditions.

Methods: A range of spectroscopic techniques was used to determine and confirm the chemical structures (FTIR, H NMR, C NMR).

Asian Hornet, Lepeletier 1836 (Hym.: Vespidae), Venom Obtention Based on an Electric Stimulation Protocol.

The yellow-legged Asian hornet ( Lepeletier 1836 (Hymenoptera: Vespidae)) is naturally distributed in China, Southeast Asia, and India; however, recently it has been detected outside of its native area, confirmed as being established in South Korea, Europe, and Japan. Health risks and deaths caused by the invasive stings have become a public health concern, being the most common cause of anaphylaxis due to hymenopterans in some European regions. This in turn has led to increased demand from medical practitioners and researchers for venom for diagnostic and therapeutic purposes.

Highly Hydrophilic and Lipophilic Derivatives of Bile Salts.

Lipophilicity of 15 derivatives of sodium cholate, defined by the octan-1-ol/water partition coefficient (), has been theoretically determined by the   method. These derivatives bear highly hydrophobic or highly hydrophilic substituents at the C3 position of the steroid nucleus, being linked to it through an amide bond. The difference between the maximum value of and the minimum one is enlarged to 3.

Structure-Based Site of Metabolism (SOM) Prediction of Ligand for CYP3A4 Enzyme: Comparison of Glide XP and Induced Fit Docking (IFD).

Metabolism is one of the prime reasons where most of drugs fail to accomplish their clinical trials. The enzyme CYP3A4, which belongs to the superfamily of cytochrome P450 enzymes (CYP), helps in the metabolism of a large number of drugs in the body. The enzyme CYP3A4 catalyzes oxidative chemical processes and shows a very broad range of ligand specificity.

Extraction and Physicochemical Characterization of Chitin Derived from the Asian Hornet, Lepeletier 1836 (Hym.: Vespidae).

Fifteen years ago, at least one multimated female yellow-legged Asian hornet ( Lepeletier 1836) arrived in France, which gave rise to a pan-European invasion. In this study, the isolation and characterization of chitin (CHI) that was obtained from (CHI) is described. In addition, an easy procedure is carried out to capture the raw insect, selectively and with high rates of success.

Ultrasound Assisted Synthesis of 4-(Benzyloxy)--(3-chloro-2-(substitutedphenyl)-4-oxoazetidin-1-yl) Benzamide as Challenging Anti-Tubercular Scaffold.

A series of ten novel derivatives of 4-(benzyloxy)--(3-chloro-2-(substituted phenyl)-4-oxoazetidin-1-yl) benzamide ⁻ were synthesized in good yield from the key compound 4-(benzyloxy)-'-(substituted benzylidene) benzo hydrazide, called Schiff 's bases ⁻, by Staudinger reaction ([2 + 2] ketene-imine cycloaddition reaction) with chloro acetyl chloride in the presence of catalyst tri ethylamine and solvent dimethyl formamide (DMF), by using ultra-sonication as one of the green chemistry tools. All the synthesised compounds were evaluated for anti-tubercular activity against (MTB) and most of them showed promising activity with an IC value of less than 1 µg/mL. To establish the safety, all the synthesized compounds were further tested for cytotoxicity against the human cancer cell line HeLa and all ⁻ compounds were found to be non-cytotoxic in nature.

Analysis of an old controversy: The compensation temperature for micellization of surfactants.

The actual significance of the so-called compensation temperature T for micellization of surfactants is reviewed. It is demonstrated that it is possible to obtain as many T values as the number of temperature intervals in which the dependencies of enthalpy and entropy changes with temperature are analyzed. The value of each T will be the central value T of each temperature interval.

Ionic Liquid-Promoted Synthesis of Novel Chromone-Pyrimidine Coupled Derivatives, Antimicrobial Analysis, Enzyme Assay, Docking Study and Toxicity Study.

Herein, we report an environmentally friendly, rapid, and convenient ionic liquid ([Et₃NH][HSO₄])-promoted facile synthesis of ethyl 4-(6-substituted-4-oxo-4H-chromen-3-yl)-6-methyl-2-thioxo/oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives (-) and 4-(6-substituted-4-oxo-4H-chromen-3-yl)-6-methyl-2-thioxo/oxo-1,2,3,4-tetrahydropyrimidine-5- carbohydrazide derivatives (-). All the synthesized derivatives (-) and (-) were evaluated for their antifungal and antibacterial activity, by method recommended by National Committee for Clinical Laboratory Standards (NCCLS). The compound bearing a fluoro group on the chromone ring and oxygen and a hydrazino group (-NHNH₂) on the pyrimidine ring, was found to be the most potent antibacterial compound amongst the synthesized derivatives.

Ionic Liquid-Catalyzed Green Protocol for Multi-Component Synthesis of Dihydropyrano[2,3-c]pyrazoles as Potential Anticancer Scaffolds.

A series of 6-amino-4-substituted-3-methyl-2,4-dihydropyrano[2,3-]pyrazole-5-carbonitriles - were synthesized via one-pot, four-component condensation reactions of aryl aldehydes -, propanedinitrile (), hydrazine hydrate () and ethyl acetoacetate () under solvent-free conditions. We report herein the use of the Brønsted acid ionic liquid (BAIL) triethylammonium hydrogen sulphate [Et₃NH][HSO₄] as catalyst for this multi-component synthesis. Compared with the available reaction methodology, this new method has consistent advantages, including excellent yields, a short reaction time, mild reaction conditions and catalyst reusability.

Facile Synthesis of Novel Coumarin Derivatives, Antimicrobial Analysis, Enzyme Assay, Docking Study, ADMET Prediction and Toxicity Study.

The work reports the synthesis under solvent-free condition using the ionic liquid [Et₃NH][HSO₄] as a catalyst of fifteen novel 3-((dicyclohexylamino)(substituted phenyl/heteryl)-methyl)-4-hydroxy-2-chromen-2-onederivatives - as potential antimicrobial agents. The structures of the synthesized compounds were confirmed by IR, ¹H-NMR, C-NMR, mass spectral studies and elemental analyses. All the synthesized compounds were evaluated for their antifungal and antibacterial activity.

Microwave-Assisted Facile Synthesis, Anticancer Evaluation and Docking Study of N-((5-(Substituted methylene amino)-1,3,4-thiadiazol-2-yl)methyl) Benzamide Derivatives.

In the present work, 12 novel Schiff's bases containing a thiadiazole scaffold and benzamide groups coupled through appropriate pharmacophore were synthesized. These moieties are associated with important biological properties. A facile, solvent-free synthesis of a series of novel (-) -((5-(substituted methylene amino)-1,3,4-thiadiazol-2-yl)methyl) benzamide was carried out under microwave irradiation.

Ultrasound Mediated One-Pot, Three Component Synthesis, Docking and ADME Prediction of Novel 5-Amino-2-(4-chlorophenyl)-7-Substituted Phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbonitrile Derivatives as Anticancer Agents.

Herein, we report an environmentally friendly, rapid, and convenient one-pot ultrasound-promoted synthesis of 5-amino-2-(4-chlorophenyl)-7-substituted phenyl-8,8a-dihydro-7H-(1,3,4)thiadiazolo(3,2-α)pyrimidine-6-carbonitrile derivatives. The in-vitro anticancer activities of these compounds were evaluated against four human tumor cell lines. Among all the synthesized derivatives, compound 4i, which has substituent 3-hydroxy-4-methoxyphenyl is found to have the highest GI50 value of 32.

A rapid and sensitive determination of hypoxic radiosensitizer agent nimorazole in rat plasma by LC-MS/MS and its application to a pharmacokinetic study.

A highly sensitive, accurate and robust LC-MS/MS method was developed and validated for determination of nimorazole (NMZ) in rat plasma using metronidazole (MNZ) as internal standard (IS). The analyte and IS were extracted from plasma by precipitating protein with acetonitrile and were chromatographed using an Agilent Poroshell 120, EC-C18 column. The mobile phase was composed of a mixture of acetonitrile and 0.

Novel microwave-assisted synthesis of the immunomodulator organotellurium compound ammonium trichloro(dioxoethylene-O,O')tellurate (AS101).

Ammonium trichloro[1,2-ethanediolato-O,O']-tellurate (AS101) is the most important synthetic Te compound from the standpoint of its biological activity. It is a potent immunomodulator with a variety of potential therapeutic applications and antitumoral action in several preclinical and clinical studies. An experimental design has been used to develop and optimize a novel microwave-assisted synthesis (MAOS) of the AS101.

Structure elucidation and HPLC-MS/MS determination of a potential biomarker for estradiol administration in cattle.

Administration of hormonal compounds as growth promoters in livestock farming was banned by Council Directive 96/22/EC. However, this kind of substances is sometimes reported within the framework of European monitoring residue plans. Various analytical methods have been previously developed to screen for their misuse, and they are now especially efficient for monitoring the illegal administration of synthetic and semisynthetic hormones.

Triacylglyceride, antioxidant and antimicrobial features of virgin Camellia oleifera, C. reticulata and C. sasanqua Oils.

Virgin oils obtained from seeds of Camellia oleifera (CO), Camellia reticulata (CR) and Camellia sasanqua (CS) were studied for their triacylglyceride composition, antioxidant and antimicrobial activities. Levels of fatty acids determined by ¹H-nuclear magnetic resonance analysis were similar to those reported for olive oils (82.30%-84.

Comprehensive study of honey with protected denomination of origin and contribution to the enhancement of legal specifications.

In this study the characterization of a total of 60 honey samples with Protected Denomination of Origin (PDO) collected over three harvests (2009-2011, inclusive), from the Northeast of Portugal was carried out based on the presence of pollen, physicochemical and microbiological characteristics. All samples were found to meet the European Legislation, but some didn't meet the requirements of the PDO specifications. Concerning the floral origin of honey, our results showed the prevalence of rosemary (Lavandula pedunculata) pollen.

Organic bee pollen: botanical origin, nutritional value, bioactive compounds, antioxidant activity and microbiological quality.

Organic bee pollen (BP, n = 22) harvested from the Douro International Natural Park (DINP, Portugal) was studied. Nine botanical families were found in the mixture of the samples. The water activity and pH ranged 0.

¹H-nuclear magnetic resonance analysis of the triacylglyceride composition of cold-pressed oil from Camellia japonica.

Camellia japonica (CJ) has oil-rich seeds, but the study of these oils has received little attention and has mainly focused only on their health properties. In the present work the relative composition of the fatty acid (FA) components of the triglycerides in cold-pressed oil from CJ is studied by ¹H-NMR. The results obtained were: 75.

Organic honey from Trás-Os-Montes region (Portugal): chemical, palynological, microbiological and bioactive compounds characterization.

At the present time, the quality, integrity, sanitation and nutritional value of honeys receive attention on an international level due to the increasing content of chemicals in the aforementioned matrix. This work was conducted to evaluate the quality of 75 organic honey samples from the Trás-Os-Montes region (Portugal). Mean values obtained for physico-chemical parameters were: pH 3.

NMR analysis of a series of substituted pyrazolo[3,4-d] pyrimidines-4-amines.

A series of 21 substituted pyrazolo[3,4-d]pyrimidines-4-amines were studied by (1)H and (13)C NMR. The application of two-dimensional techniques, HMQC and HMBC, allowed the complete assignment of the spectra for all the compounds.

Solvent-free synthesis of functionalized flavones under microwave irradiation.

[reaction: see text] Eco-friendly direct solvent-free synthesis of flavones is achieved by microwave irradiation of phloroglucinol and beta-ketoesters. Heating with microwaves versus under classical conditions was shown to be higher yielding, cleaner, and faster. The reaction goes through a cycloaddition of an alpha-oxo ketene intermediate followed by an uncatalyzed thermal Fries rearrangement.