Indole derivatives represent a common structural motif in diverse naturally occurring alkaloids  and pharmaceutical or agrochemical products.  In recent years vinyl selenones have been identified as valuable and versatile substrates to effect economical and environmentally friendly cascade reaction. Herein we describe a Michael initiated ring closure sequence to  synthesize in one pot oxazino[4,3-a]indoles and pyrano[3,4-b]indoles starting from vinyl selenones and (1H-indol-2yl)methanols in presence of potassium hydroxide.  Structural variations of both substrates were well tolerated and furnished the corresponding fused indoles in good yields.On the occasion of Prof. L. Testaferri's retirement

Mortality LD50 values of a series of 37 pyrethroidal esters have been previously measured against a susceptible strain of housefly (Musca domestica). Structural features of these compounds were related to the LD50 values by multiple linear regression (MLR) to see their influence on mortality. Pyrethroidal esters structures were first built by the Marwin Sketch (Marwin Sketch 6.0, 2013, ChemAxon, http://www.chemaxon.com) software and than conformational analysis was perfomed by the OMEGA (Omega v.2.4.6 (OpenEye Scientific Software, Santa Fe, NM., http://www.eyesopen.com, 2010) program. Structural descriptors were calculated for the minimum energy structures by the Dragon (Dragon Professional 5.5/2007, Talete S.R.L., Milano, Italy) and EPI Suite™ (US EPA. [2012]. Estimation Programs Interface Suite™ for Microsoft® Windows, v. 4.11. United States Environmental Protection Agency, Washington, DC, USA.) software. Instant JChem (Instant JChem 5.11.3, 2012, ChemAxon, http://www.chemaxon.com) was used for structure database management, search and prediction. Genetic algorithm was applied for descriptor selection. The dataset was divided in training and a random test set. MLR analysis has been applied after variable selection carried out by the genetic algorithm included in the QSARINS v. 1.1 program, using the RQK fitness function, with leave-one-out cross-validation correlation coefficient as constrained function to be optimized. Structural features which influence insecticide toxicity were discussed.

Surface activity of two kind of ionic liquid-based imidazolium surfactants, "Octadecyl Methylimidazolium Tetrafluoroborate" and "Octadecyl Methylimidazolium Hexafluorophosphate" was investigated. Critical micelle concentration (cmc) of each ionic liquid was obtained by using empirical methods such as conductometry and tensiometry. The investigations showed that cmc of ODMImPF6 significantly are less than ODMImBF4. The results showed that hexafluorophosphate ion can reduces the surface charge of cations due to larger size and more ability in forming hydrogen bonding with water molecules, compared with tetrafluoroborate. In summary, these factors cause the reduction in repulsion forces between head groups and consequently cations can more easily be placed side by side to form micelles. Moreover, cmc of their mixtures is different from that of Clint's relation, because of synergistic effect.

Plant oils are important supplies in world markets due to their widespread use in many branches of industry, cosmetics and nutrition. Control of their composition is a subject of major interest. In particular argan oil (from the kernels of Argania spinosa L.) has been claimed to have beneficial properties from therapeutical and cosmetic fields. Up to now there are no reports on the use of proton magnetic resonance (¹H-NMR) for analyzing the triacylglycerol composition of this oil. The percentage of saturated, monounsaturated, diunsaturated and triunsaturated acyl moieties is elucidated.

Flavonoids are well-known natural compounds that attract increasing attention due to a wide range of pharmacological properties related to a variety of neurological disorders, like neuroprotective effect [1], acetylcholinesterase (AChE) inhibitory activity [2] and free radical scavenging ability [3], among others. Thus, the isolation from natural sources and semi-synthesis of new effective flavonoid derivatives are an interesting strategy for the research on anti-Alzheimer´s disease drugs. Flaveria bidentis (L.) Kuntze (Asteraceae), is an endemic species from Argentina. Potent AChE inhibitory activity was observed in its ethanolic extract (IC50=0.12 mg/mL). Partition with Hexane/H2O of this extract led to spontaneous crystallization of a sulphated flavonoid from the aqueous layer, with excellent yield. It´s structure was elucidated by HRMS and mono- and bidimensional NMR, and has been identified as 6-methoxykaempferol-3-sulphate (1). This is the first report of this flavonoid in F. bidentis. Compound 1 has been isolated previously only from F. chloraefolia [4], characterized just by UV spectroscopy. The present study is the first report of complete NMR and MS data of 1.In order to improve the moderate AChE inhibitory activity of 1, this compound has been submitted to chemical modifications which led to the semisynthethic desulphated, methylated, alkylated and acetylated analogs. These derivatives have been fully characterized by NMR and MS and are reported here for the first time. AChE inhibitory activity and scavenging of DPPH free radical of these derivatives will be discussed and compared to 1.

The β-lactams are among the most widely used anti-microbial drugs in veterinary medicine, including the penicillins and the cephalosporins. The dairy cattle may suffer from respiratory and digestive infections very often, but the inflammation of the mammary gland is very problematic for the farmer. Mastitis, although an animal welfare problem, is a big economic problem because it increases the somatic cell count, a milk quality indicator. These infections are frequently treated with penicillins, one of the most applied drugs in dairy cattle. However, the incorrect use of these antibiotics may result in the presence of residues in food and represents a potential risk for consumers. To avoid health risks for the consumer due to residues, the EU has defined safe maximum residue limits (MRL) through Commission Regulation (EU) No. 37/2010. On the other hand, the presence of residues in milk may lead to their presence also in dairy products, such as milk powder and/or infant formulas. Although LC–MS is a trustful option for confirmation and quantification of antibiotics, the analysis of real samples with complex matrices usually implies previous clean-up steps using common solid-phase extraction procedures. The main drawback of this extraction technique is the lack of selectivity of the sorbents. Molecularly imprinted polymers (MIP) are synthetic materials with recognition sites that specifically bind target molecules in mixtures with other compounds. The aim of the present work is to test the suitability of various MIP, synthesized using different templates and cross-linker monomers, for the simultaneous extraction of eight penicillins (ampicillin, amoxicillin, oxacillin, penicillin G, penicillin V, cloxacillin, dicloxacillin and nafcillin). The detection was performed using liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS) and the applicability of these polymers as sorbents for the extraction of penicillins at the level of interest (MRLs) in infant formulas was proved.

The effects in health of food rich in phenols require currently studies related to safety. It has been shown that these compounds can present dual activity (antioxidant/pro-oxidant effects). In this sense, this work it is focused on an in silico study to determine the relationships of various thermodynamic parameters to genotoxicity (GT) of phenolic compounds: flavonoids, cinnamic acids and coumarins. The fundamental basis of the extra-thermodynamic methodology establishes that the structure of the bioactive molecule is a function of certain local and global properties. It was modeled the influence of local and global parameters that characterize the structure (hydrophobic, steric, electronic, and log P properties) relative to the clastogenic capacity (chromosome aberration generated by DNA damage due to its pro-oxidant activity). To achieve these objectives they were used ChemDraw, MODESLAB and STATISTIC software. They were identified properties influencing the genetic damage caused by the studied compounds with pro-oxidant activity, expressed through different Multivariate Linear Regression (MLR) statistical models. It was shown that steric (Sterimol, L) and hydrophobic (Π) properties presented greater influence than the electronic properties (Hammett constant, Σ*). Regarding the global property analysed, it was found that a decrease in the log P is associated with increased DNA damage by clastogenicity. The results allow us to produce an analysis of structure-toxicity relationship in designing strategies for nutraceuticals, functional foods and novel drug with such phenolic compounds on their structure.

Almost all newly designed drugs (new chemical entities) demonstrate problematic aqueous solubility and/or permeability through biological membranes, i.e. they show poor bioavailability. One of the progressive ways for increasing bioavaibility is a technique of nanoparticles preparation, which allows many drugs to reach the site of action. Risedronate sodium (Biopharmaceutical Classification System class III) was chosen as a model compound with high solubility and low permeability. Nanoparticles of risedronate sodium are stabilized by polyethylene glycol or sodium carboxymethyl dextran. All prepared samples were measured by dynamic light scattering, and it was found that the particle size ranged from 2.8 to 9.1 nm.

Stacking interactions between substituted buckybowls (corannulene and sumanene) with fullerenes (C₆₀ and C₇₀) were studied at the B97-D2/TZVP level. Corannulene and sumanene monomers were substituted with five and six Br, Cl, CH₃, C₂H or CN units, respectively. This work was carried out for supplement our previous work of the study of substituent effects in corannulene dimers, in which C₆₀-like (‘fullerene copy’, corannulene with curvature of buckminsterfullerene, C₆₀) was employed to imitate the concave-convex interactions between substituted corannulenes and fullerene C₆₀. Despite the promising results using C₆₀-like, different trends of effects of substituent were obtained for our later calculations using C₆₀. So, C₆₀-like, does not seem representative for imitate the concave-convex interactions between substituted corannulenes and C₆₀. The calculations with fullerenes indicate that all substituents provide a substantial increase of the interaction energy compared with unsubstituted buckybowls, as observed previously. However, substitution with CH₃ groups is more favorable than substitution with CN groups, obtained using C₆₀-like. Sumanene substituted with six CH₃ groups caused the largest effect increasing the interaction energy about 11 kcal.mol^-1 compared with unsubstituted corannulene for both fullerenes. CH-π interactions seem the great responsible for this increase. Stacking interactions between buckybowls evaluated and fullerene C₇₀ show interaction energies quite similar to that obtained with C₆₀. Therefore, it is not expected that buckybowls evaluated to specifically bind one of the fullerenes when exposed to the C₆₀/C₇₀ mixture.

In our previous work (see ECSOC-16, 2012) we found the interesting dependencies of the alkyl protons chemical shift values in 1-monosubstituted  linear alkanes NMR 1H spectra upon the nature of substituent group, including the alkyl groups as substituents. In continuation of this topic we study the subsequences of the second methyl group introduction into the different types of  monomethyl substituted  linear alkanes molecules, "moving" it from the beginning to the middle of alkyl chain. In this paper we describe the effect of the mutual arrangement of methyl group position in dimethylsubstituted alkane molecule on chemical shift values ​​of all the nuclei of hydrogen atoms (including the newly introduced methyl group). The position of the each methyl group in the alkyl chain denoted by the symbol «N1 and N2», indicating the number from the beginning of the chain of carbon atoms to which two "methyl substituents" are attached. For this purpose we have studied and analyzed the literature values ​​of proton chemical shifts in the 1H NMR spectra of different "dimethylalkane families": (where N1 and N2 = 2, 3, 4 or 5). Each family consists of molecules, ranging from "short-chain" dimethylpropanes to the most "long-chain" dimethyloctanes, for which we can found the "credible" spectral literature data. We compared the protons chemical shift values ​​ of the same type protons, for example, of triprotonic signal of terminal methyl groups in the unsubstituted linear alkane (or monosubstituted methylalkane) and studied dimethylalkanes. We fixed the differences between the compared chemical shifts only  for the cases when the difference is equal or exceeds a value equal to 0.02 ppm. These values ​​of the differences we have identified as "significant" (ie, to be discussed) and randomly selected them for the reason that it is the value of 0.02 ppm we estimate a possible error of experimental determination of protons chemical shift values ​​in the studied molecules. When researching all families of N1,N2-dimethyl alkanes we reveal that a "significant" difference in protons chemical shift values ​​are found only in two nonoverlapping so-called "tetracarbon fragments": -СN-1HN-12-CNHN(CH3)-СN+1HN+12- in the cases when N2 ≥ N1 +3. Each of such fragment comprises a carbon atom N (N1 or N2) with attached to it "methyl substituent", the previous (N-1) and the following (N +1) carbon atoms. When both of these fragments overlap, depending on the relative position of the two methyl groups in the molecule must be considered "heptacarbon" [-СN-1НN-12-СNНN(СN'НN'3)-СN+1НN+12-СN+2НN+2(СN+2'НN+2'3)-СN+3НN+32-] (N2 = N1 +2), "hexacarbon" [-СN-1НN-12-СNНN(СN'НN'3)-СN+1НN+1(СN+1'НN+1'3)-СN+2НN+22-] (N2 = N1 +1) or "pentacarbon" [СN-1НN-12-СN(СН3)(СН3)–С N+1Н N+12-] (N1 = N2),fragments. We calculate and tabulate the mean values ​​for each protons type in these "polycarbon fragments" in each of the different families of the disubstituted alkanes. It is shown that the mean chemical shift values ​​for each protons type in these "polycarbon fragments" are very simslar for simslar families of dimethylalkanes. For instance, the corresponded mean chemical shift values are similar to each other in two families of 3,3- and 4,4-dimethylalkanes, in which the "pentacarbon fragment" under consideration is situated in the midchain position.