Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO<Subscript>2</Subscript>): A DFT study

In this present study, the adsorption behavior of HO₂ radical on the exterior surface of (5, 0) zigzag boron nitride nanotube (BNNT) has been investigated. The electronic structures and geometries of studied complexes were calculated at B3LYP-D3/6-31++G (d, p) computational level. The value of adsorption energy for the most stable configuration (A) is obtained ?0.68 eV, indicating physisorption process. Meaningful change of HOMO–LUMO gap after adsorption confirming BNNT can be introduced as a promising sensor for sensing of HO₂ radical.     

Molecular dynamics simulation of the sliding of distamycin anticancer drug along DNA: interactions and sequence selectivity

Molecular dynamics simulations and umbrella sampling have been used to investigate the sliding of distamycin anticancer drug along the DNA minor groove. The potential energy surface calculated for the sliding of drug shows three minima. The global minimum corresponds to the binding of drug to the AT-rich region, which is the origin of sequence selectivity of distamycin. This selectivity originates from both structural factors and energy contributions. The analysis of energy contributions of binding was performed by the MM–PBSA method. The analysis of hydrogen bonds and van der Waals, electrostatic, and solvation interactions show that structural or steric factors are more important in the selectivity of distamycin than energetic factors. The results of this study can be applied in the design of new derivatives of distamycin anticancer drug with improved properties.     

Development of colorimetric sensor array for discrimination of herbal medicine

Today, traditional systems of medicines (such as herbal distillates) become important resources for providing healthcare benefits. The ability to discriminate among closely similar herbal products is critical to ensure their efficacy. This article proposes a pattern-based recognition approach for the rapid discrimination of herbal distillates using a low-cost and sensitive colorimetric sensor array composed of 25 indicators. The color changes of the sensor exposed to the vapor of the herbal distillates can be monitored easily with an ordinary flatbed scanner. The digital representation of the array response was analyzed with hierarchical clustering analysis (HCA) and principal component analysis (PCA). Using new variable selection strategy, 6 indicators among the 25 employed indicators were selected as discriminant elements of the array. So, a complete discrimination (with 100% accuracy) of 46 herbal distillates was achieved. The proposed sensor represented a better resolution when analytes were placed in an oven at 85 °C for 45 min. This colorimetric sensor array demonstrates excellent potential for quality assurance/control applications of herbal distillates.     

Determination of migrated phthalic acid residues into edible oils using a green mode of air-assisted liquid–liquid microextraction followed by high-performance liquid chromatography–diode array detector

In this study, for the first time, an organic solvent-free air-assisted liquid–liquid microextraction method has been reported for the extraction and preconcentration of phthalic acids (o-phthalic acid, m-phthalic acid, and p-phthalic acid) from edible oil samples. The method is based on the repeated aspirating/injection of an alkaline aqueous solution and the oil sample mixture in a conical bottom centrifuge tube to form a cloudy solution. After phase separation by centrifuging, the sedimented phase is directly analyzed by high-performance liquid chromatography–diode array detection. Under the optimum extraction conditions, the method showed low limits of detection and quantification between 0.11–0.29 and 0.28–0.91 ng mL^?1, respectively. Extraction recoveries and enrichment factors were from 81 to 97% and 406 to 489, respectively. The relative standard deviations for the analysis of 5 ng mL^?1 of each analyte were less than 5.9% for intraday (n = 6) and interday (n = 5) precisions. Finally, different oil samples were successfully analyzed using the proposed method and m-phthalic acid, and p-phthalic acid were determined in some of them at ng mL^?1 level.     

Regioselective alkali metal reduction of dibenzocyclooctadiene lignan derivatives,demethoxylation followed by dehalogenation

The regioselective demethoxylation and dehalogenation of dihalogenated dibenzocyclooctadiene lignans derivatives were realized in a one-step reaction with excellent yields in the sodium and t-butanol reaction system.     

On some mean values for the divisor function and the Riemann zeta-function

Let Δ(x) and E(x) denote respectively the error terms in the summatory formula for the divisor function and in the mean square formula for ζ(s) on the critical line. We consider some general mean values for Δ(x) and E(x) and discover interesting differences between these two functions. In particular, this yields evidence that E(x) is more negative than Δ(x).     

Embeddings between weighted Copson and Cesàro function spaces

In this paper, characterizations of the embeddings between weighted Copson function spaces \(Co{p_{{p_1},{q_1}}}\left( {{u_1},{v_1}} \right)\) and weighted Cesàro function spaces \(Ce{s_{{p_2},{q_2}}}\left( {{u_2},{v_2}} \right)\) are given. In particular, two-sided estimates of the optimal constant c in the inequality

$${\left( {\int_0^\infty {{{\left( {\int_0^t {f{{\left( \tau \right)}^{{p_2}}}{v_2}\left( \tau \right)d\tau } } \right)}^{{q_2}/{p_2}}}{u_2}\left( t \right)dt} } \right)^{1/{q_2}}} \leqslant c{\left( {\int_0^\infty {{{\left( {\int_t^\infty {f{{\left( \tau \right)}^{{p_1}}}{v_1}\left( \tau \right)d\tau } } \right)}^{{q_1}/{p_1}}}{u_1}\left( t \right)dt} } \right)^{1/{q_1}}},$$

where p₁, p₂, q₁, q₂ ∈ (0,∞), p₂ ≤ q₂ and u₁, u₂, v₁, v₂ are weights on (0,∞), are obtained. The most innovative part consists of the fact that possibly different parameters p₁ and p₂ and possibly different inner weights v₁ and v₂ are allowed. The proof is based on the combination of duality techniques with estimates of optimal constants of the embeddings between weighted Cesàro and Copson spaces and weighted Lebesgue spaces, which reduce the problem to the solutions of iterated Hardy-type inequalities.

     

On the intersection graph of a finite group

For a finite group G, the intersection graph of G which is denoted by Γ(G) is an undirected graph such that its vertices are all nontrivial proper subgroups of G and two distinct vertices H and K are adjacent when H ∩ K ≠ 1. In this paper we classify all finite groups whose intersection graphs are regular. Also, we find some results on the intersection graphs of simple groups and finally we study the structure of Aut(Γ(G)).     

On invariant subspaces for polynomially bounded operators

We discuss the invariant subspace problem of polynomially bounded operators on a Banach space and obtain an invariant subspace theorem for polynomially bounded operators. At the same time, we state two open problems, which are relative propositions of this invariant subspace theorem. By means of the two relative propositions (if they are true), together with the result of this paper and the result of C.Ambrozie and V.Müller (2004) one can obtain an important conclusion that every polynomially bounded operator on a Banach space whose spectrum contains the unit circle has a nontrivial invariant closed subspace. This conclusion can generalize remarkably the famous result that every contraction on a Hilbert space whose spectrum contains the unit circle has a nontrivial invariant closed subspace (1988 and 1997).