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Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. These properties are strongly influenced by pH and other physicochemical conditions. The pK a values for the polyprotic Betanidin (Bd) molecule are unknown, and they are crucial to elucidate the oxidation mechanism in which its pigment is involved. In the present study, the values of pK a for all protic groups of Bd were analyzed using five hybrid density functionals (B3LYP, B3PW91, ωB97XD, PBE0, and M06-2X), five basis sets (6-31+G­(d), 6-31+G­(d,p), 6-31++G­(d,p), 6-311+G­(d,p), and 6-311++G­(d,p)) and the solvation model based on density (SMD) implicit solvation model. Moreover, one and three explicit water molecules were added to improve the solvation free energy values. Furthermore, the values of pK a of betanin, betalamic acid, and cyclo-dihydroxyphenylalanine (DOPA) were studied. Based on these analyses, we propose the acid–base behavior of Bd in water and develop new tools to understand their chemical reactivity.

BACKGROUND: Propolis is a complex mixture that honey bees produce from the exudates of various plants and presents many medicinal properties. Its chemical composition varies according to the phytogeography characteristics of each region, among others. The aim of this study was to identify and characterize the volatile organic compounds (VOCs) present in Venezuelan propolis and compare with reference samples such as Brazilian and Argentinian propolis. RESULTS:A total of 90 VOCs were identified in a series of propolis samples using both solid-phase microextraction and dynamic headspace (DHS), both coupled to a gas chromatograph-electron ionization mass spectrometer. In the case of Venezuelan propolis, sesquiterpenes, esters, aromatic compounds, and aliphatic hydrocarbons were identified. Limonene was found only in Venezuelan samples, this being the first time it has been identified in samples from this country. In the case of green propolis, -caryophyllene and nerolidol were the major compounds. As for the Argentinian samples, prenyl acetate, benzyl acetate, and 2-phenylethyl acetate were detected only in these samples.CONCLUSIONS: Possible chemical markers of natural sources such as limonene were detected using DHS extraction. Several compounds have also been identified for the first time in Venezuelan propolis. Cluster analysis allowed the relating of the propolis VOCs profile to their provenance.

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Single‐domain antibodies (sdAbs) offer the affinity and therapeutic value of conventional antibodies, with increased stability and solubility. Unlike conventional antibodies, however, sdAbs do not benefit from a platform manufacturing process. While successful production of a variety of sdAbs has been shown in numerous hosts, purification methods are often molecule specific or require affinity tags, which generally cannot be used in clinical manufacturing due to regulatory concerns. Here, we have developed a broadly applicable production and purification process for sdAbs in Komagataella phaffii (Pichia pastoris) and demonstrated the production of eight different sdAbs at a quality appropriate for nonclinical studies. We developed a two‐step, integrated purification process without the use of affinity resins and showed that modification of a single process parameter, pH of the bridging buffer, was required for the successful purification of a variety of sdAbs. Further, we determined that this parameter can be predicted based only on the biophysical characteristics of the target molecule. Using these methods, we produced nonclinical quality sdAbs as few as 5 weeks after identifying the product sequence. Nonclinical studies of three different sdAbs showed that molecules produced using our platform process conferred protection against viral shedding of rotavirus or H1N1 influenza and were equivalent to similar molecules produced in Escherichia coli and purified using affinity tags.

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Betalains can be used in food, drugs, and cosmetic industries and have shown their bioactive potential. For these reasons, unraveling their oxidation mechanism is of high importance and demands a...

In chemical ecology studies (insect–insect, insect–plant relationships), it is important to choose the appropriate sampling methods and the correct optimization of sampling by using dynamic systems. In the present work, different adsorbents were evaluated in a dynamic system that presents a stream of purified air flowing through an aeration chamber containing a mixture of volatile organic compounds, mainly insect semiochemicals such as α-pinene, sulcatone, β-linalool, menthone, isomenthone, methyl salicylate, grandlure I, grandlure II, grandlure III, grandlure IV, eugenol, and α-ionone. Traditional adsorbents such as Tenax TA, Porapak Q, Hayesep Q, and activated charcoal were evaluated; further, alternatives such as Porapak Rxn RP, HLB, SCX, and silica gel, among others were proposed owing to their lower cost. The results demonstrated that Porapak Q and Porapak Rxn RP, despite their different chemical composition, were able to produce similar ratios of compounds to that of the reference solution and, moreover, with the highest recovery yields. However, it is important to emphasize the adsorption selectivity provided by SCX for eugenol and α-ionone. When Porapak Rxn RP was used in the analysis of Eucalyptus globulus volatiles, excellent results were obtained, and these agree with reported data from a hydrodistillation method.