Determination of enantiomeric composition of samples by multivariate regression modeling of spectral data obtained with cyclodextrin guest-host complexes-Effect of an achiral surfactant and use of mixed cyclodextrins

The determination of the enantiomeric composition of samples by chemometric modeling of spectral data was investigated for samples of N,N′-bis-(-methylbenzyl) sulfamide and tryptophan methyl ester hydrochloride. Multivariate regression models (PLS-1) were developed from spectral data obtained on solutions containing N,N′-bis-(-methylbenzyl)sulfamide or tryptophan methyl ester hydrochloride in the presence of sodium dodecyl sulfate and mixed cyclodextrin host molecules. The regression models were subsequently used to predict the enantiomeric composition of laboratory-prepared test samples of N,N′-bis(-methylbenzyl)sulfamide or tryptophan methyl ester hydrochloride. The capability of the models to accurately predict the enantiomeric composition was evaluated in terms of the root-mean-square percent relative error (RMS %R.E.) as calculated from the results obtained with independently prepared validation sets of samples. It was found that the presence of SDS in most cases either had little effect on the predictive ability of the model or it actually reduced the predictive ability of the model. Moreover, it was found that the use of mixed CDs, either in the presence or absence of SDS, reduced the predictive ability of the regression model when compared with results obtained with individual CDs.     

The Use of Poly(Sodium N-Undecanoyl-l-Leucylvalinate), Poly(Sodium N-Undecanoyl-l-Leucinate) and Poly(Sodium N-Undecanoyl-l-Valinate) Surfactants as Chiral Selectors for Determination of Enantiomeric Composition of Samples by Multivariate Regression Modeling of Fluorescence Spectral Data

Steady-state fluorescence spectroscopy was employed to investigate the use of chiral polymeric surfactants as chiral selectors in chiral analysis by multivariate regression modeling of spectral data. Partial-least-squares regression modeling (PLS-1) was used to correlate changes in the fluorescence spectral data of 1,1'-bi-2-naphthol (BOH), 1,1'-binaphthyl-2,2'-diamine (BNA), or 2,2,2-trifluoroanthrylethanol (TFA) in the presence of poly(sodium N-undecanoyl-L-leucylvalinate), poly(sodium N-undecanoyl-L-leucinate) or poly(sodium N-undecanoyl-L-valinate) as the enantiomeric composition of the chiral analytes was varied. The regression models produced from the spectral data were validated by determining the enantiomeric composition of independently prepared test solutions. The ability of the model to correctly predict the enantiomeric composition of future samples was evaluated using the root-mean-square percent-relative error (RMS%RE) of prediction. In terms of RMS%RE, the ability of the model to accurately predict the enantiomeric composition of future samples was dependent on the chiral analyte, the polymeric surfactant used, and the surfactant medium, and ranged between 1.57 and 6.10%. Chiral analyte concentrations as low as 5 x 10(-6) M were found to give regression models with good predictability.     

PEO‐Covered Nanoparticles by Emulsion Inversion Point (EIP) Method

This study reports the first PEO‐coated polymer nanoparticles synthesis by miniemulsion polymerization of nano‐emulsions prepared by the low‐energy emulsification method called EIP. The surfactant used was Brij 98, a PEO based non ionic commercial surfactant. The partial phase diagram of the system water/Brij 98/styrene was first determined. The Emulsion Inversion Point technique was then used on the water/Brij 98/styrene system to the formation of styrene‐in‐water nano‐emulsions. After miniemulsion polymerization, particle sizes as low as 36 nm were obtained. To the best of our knowledge, this method had not been used for polymerizable system up to now.

     

All organic host-guest crystals based on a dumb-bell-shaped conjugated host for light harvesting through resonant energy transfer

Together we glow: Fully organic host-guest crystals with two dyes inserted in their parallel nanochannels display broad emission in the visible range thanks to resonant energy transfer. The conjugated host crystal provides light harvesting in the UV region.     

RNA and DNA association to zwitterionic and charged monolayers at the air-liquid interface

The objective of this work is to establish under which conditions short RNA molecules (similar to miRNA) associate with zwitterionic phospholipids and how this differs from the association with cationic surfactants. We study how the base pairing (i.e., single stranded versus double stranded nucleic acids) and the length of the nucleic acid and the charge of the lipid/surfactant monolayer affect the association behavior. For this purpose, we study the adsorption of nucleic acids to monolayers composed of dipalmitoyl phosphatidylcholine (DPPC) or dioctadecyl-dimethyl-ammoniumbromide (DODAB) using the surface film balance, neutron reflectometry, and fluorescence microscopy. The monolayer studies with the surface film balance suggested that short single-stranded ssRNA associates with liquid expanded zwitterionic phospholipid monolayers, whereas less or no association is detected for double-stranded dsRNA and dsDNA. In order to quantify the interaction and to determine the location of the nucleic acid in the lipid/surfactant monolayer we performed neutron reflectometry measurements. It was shown that ssRNA adsorbs to and penetrates the liquid expanded monolayers, whereas there is no penetration of nucleic acids into the liquid condensed monolayer. No adsorption was detected for dsDNA to zwitterionic monolayers. On the basis of these results, we propose that the association is driven by the hydrophobic interactions between the exposed hydrophobic bases of the ssRNA and the hydrocarbon chains of the phospholipids. The addition of ssRNA also influences domain formation in the DPPC monolayer, leading to fractal-like interconnected domains. The experimental results are discussed in terms of the implication for biological processes and new leads for applications in medicine and biotechnology.     

Production and Accumulation of 4-<Emphasis Type="Italic">O</Emphasis>-Methyl-α-<Emphasis Type="SmallCaps">d</Emphasis>-Glucuronosyl-Xylotriose by Growing Culture of Thermophilic <Emphasis Type="Italic">Anoxybacillus</Emphasis> sp. Strain JT-12

A thermophilic Anoxybacillus sp. strain JT-12, isolated from soil, produced acidic xylotriose, 4-O-methyl-α-d-glucuronosyl-xylotriose (MeGlcAX₃), as a main product from birchwood xylan and accumulated them in the culture under optimum conditions at pH 7.0 and 55 °C using 0.75% (w/v) birchwood xylan as a carbon source for 42–72 h. The acidic xylotriose was purified by ethanol precipitation and high-performance liquid chromatography using NH₂ Lichosher® 100 column. The results of electrospray ionization mass spectrometry, mass to charge ratio (m/z) 603.23, confirmed that the purified sample was acidic xylotriose that had benefits and applications in many fields.     

Rossinone-related meroterpenes from the Antarctic ascidian Aplidium fuegiense

The chemical analysis of the ascidian Aplidium fuegiense resulted in the isolation of three novel meroterpenoids 2–4, structurally related to the main co-occurring known rossinone B (1). The structures of the new compounds were determined by interpretation of spectroscopic data. Compounds 1–4 were found to be selectively localized in the viscera of the ascidian.     

An Extensive Assessment of Network Embedding in PPI Network Alignment

Network alignment is a fundamental task in network analysis. In the biological field, where the protein–protein interaction (PPI) is represented as a graph, network alignment allowed the discovery of underlying biological knowledge such as conserved evolutionary pathways and functionally conserved proteins throughout different species. A recent trend in network science concerns network embedding, i.e., the modelling of nodes in a network as a low-dimensional feature vector. In this survey, we present an overview of current PPI network embedding alignment methods, a comparison among them, and a comparison to classical PPI network alignment algorithms. The results of this comparison highlight that: (i) only five network embeddings for network alignment algorithms have been applied in the biological context, whereas the literature presents several classical network alignment algorithms; (ii) there is a need for developing an evaluation framework that may enable a unified comparison between different algorithms; (iii) the majority of the proposed algorithms perform network embedding through matrix factorization-based techniques; (iv) three out of five algorithms leverage external biological resources, while the remaining two are designed for domain agnostic network alignment and tested on PPI networks; (v) two algorithms out of three are stated to perform multi-network alignment, while the remaining perform pairwise network alignment.     

Synthesis of Novel Lipophilic Polyamines via Ugi Reaction and Evaluation of Their Anticancer Activity

Natural polyamines (PAs) are involved in the processes of proliferation and differentiation of cancer cells. Lipophilic synthetic polyamines (LPAs) induce the cell death of various cancer cell lines. In the current paper, we have demonstrated a new method for synthesis of LPAs via the multicomponent Ugi reaction and subsequent reduction of amide groups by PhSiH₃. The anticancer activity of the obtained compounds was evaluated in the A-549, MCF7, and HCT116 cancer cell lines. For the first time, it was shown that the anticancer activity of LPAs with piperazine fragments is comparable with that of aliphatic LPAs. The presence of a diglyceride fragment in the structure of LPAs appears to be a key factor for the manifestation of high anticancer activity. The findings of the study strongly support further research in the field of LPAs and their derivatives.     

Control problems for energy harvester model and interpolation in Hardy space

Three control problems for the system of two coupled differential equations governing the dynamics of an energy harvesting model are studied. The system consists of the equation of an Euler–Bernoulli beam model and the equation representing the Kirchhoff's electric circuit law. Both equations contain coupling terms representing the inverse and direct piezoelectric effects. The system is reformulated as a single evolution equation in the state space of 3-component functions. The control is introduced as a separable forcing term $\text{◂⋅▸}\mathbf{g}(x)f(t)$ on the right-hand side of the operator equation. The first control problem deals with an explicit construction of $f(t)$ that steers an initial state to zero on a time interval [0, T]. The second control problem deals with the construction of $f(t)$ such that the voltage output is equal to some given function $\mathbf{v}(t)$ (with $\mathbf{g}(x)$ being given as well). The third control problem deals with an explicit construction of both the force profile, $\mathbf{g}(x)$, and the control, $f(t)$, which generate the desired voltage output $\mathbf{v}(t)$. Interpolation theory in the Hardy space of analytic functions is used in the solution of the second and third problems.