New one-pot synthesis of spiro[furo[2,3-<Emphasis Type="Italic">d</Emphasis>]pyrimidine-6,5′-pyrimidine]pentaones and their sulfur analogues

Reaction of barbituric acid (BA), 1,3-dimethyl barbituric acid (DMBA) and 2-thiobarbituric acid (TBA) with cyanogen bromide and various aldehydes in presence of triethylamine afforded a new class of heterocyclic stable 5-alkyl and/or 5-aryl-1H, 1′H-spiro[furo[2,3-d]pyrimidine-6,5′-pyrimidine]2,2′,4,4′,6′(3H,3′H,5H)-pentaones which are dimeric forms of barbiturate (uracil and thiouracil derivatives) at 0 °C to ambient temperatures. Structure elucidation is proved by X-ray crystallography, ¹H NMR, ¹³C NMR, FT-IR, CHN and mass analyses techniques. Mechanisms of the formations are discussed.     

Rational design of inhibitors against LpxA protein of Acinetobacter baumannii using a virtual screening method

BackgroundAcinetobacter baumannii is a highly antimicrobial resistant nosocomial pathogen. Resistance to currently used antibiotics has limited effective drugs against this bacterium. This study aimed to propose a rational inhibitor design against the LpxA protein of A. baumannii using a virtual screening method based on a similar structure of ligands.MethodsIn this study, we targeted LpxA protein, which is involved in the early stage of LPS biosynthesis. In the next step, we used Peptide920 and 1,2- Ethanediol as templates to find similar compounds using Drugbank and Zinc15 webservers, respectively. Subsequently, molecular dynamics (MD) simulations were carried out for LpxA protein and two complexes of ZINC895081 and Macrolactam-1 which represented the highest binding affinity and best conformation. Finally, ADMET properties, water solubility and drug-likeness of the desired compounds were evaluated using SwissADME and DruLiTo softwares.ResultsAccording to considered criteria, Drugbank suggested 5 compunds including Ilomastat, Macrolactam-1, Macrolactam-2, Macimorelin, and Oglufanide. On the other hand, Zinc15 webserver suggested 4 compunds including ZINC895048, ZINC895081, ZINC901061 and ZINC1531008. The result of the HDOCK server and Molegro virtual docker (MVD) showed that Macrolactam-1 and ZINC895081 (Citrate) had the highest docking score. In addition, MD simulations showed that ZINC895081 and Macrolactam-1 ligands have the stable binding to the LpxA protein. According to Lipinski's rule, these two compounds are non-carcinogenic, non-toxic and promising inhibitors against LpxA of A. baumannii.ConclusionIt seems that Macrolactam-1 and ZINC895081 (Citrate) are two valuable promising inhibitors against the LpxA protein of A. baumannii. Further in vitro and in vivo experiments are needed to confirm the capabilities of these proposed compounds against A. baumannii.     

Maps between Banach function algebras satisfying certain norm conditions

Let A and B be Banach function algebras on compact Hausdorff spaces X and Y, respectively, and let $\bar A$ and $\bar B$ be their uniform closures. Let I, I′ be arbitrary non-empty sets, α ∈ ?\{0}, ρ: I → A, τ: l′ → a and S: I → B T: l′ → B be maps such that ρ(I, τ(I′) and S(I), T(I′) are closed under multiplications and contain exp A and expB, respectively. We show that if ‖S(p)T(p′)?α‖Y=‖ρ(p)τ(p′) ? α‖ _x for all p ∈ I and p′ ∈ I′, then there exist a real algebra isomorphism S: A → B, a clopen subset K of M _B and a homeomorphism ?: M _B → M _A between the maximal ideal spaces of B and A such that for all f ∈ A, where $\hat \cdot$ denotes the Gelfand transformation. Moreover, S can be extended to a real algebra isomorphism from $\bar A$ onto $\bar B$ inducing a homeomorphism between $M_{\bar B}$ and $M_{\bar A}$ . We also show that under an additional assumption related to the peripheral range, S is complex linear, that is A and B are algebraically isomorphic. We also consider the case where α = 0 and X and Y are locally compact.     

A characterization of nonlinear Hölder seminorm preserving bijections

For a compact metric space (X, d) and \(\alpha \in (0,1)\), let \(\mathrm{Lip}^\alpha (X)\) be the linear space of all complex-valued functions f on X satisfying

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and \(\mathrm{lip}^\alpha (X)\) be the subspace of \(\mathrm{Lip}^\alpha (X)\) consisting of functions f with \(\lim \frac{f(x)-f(y)}{d^\alpha (x,y)} =0\) as \(d(x,y) \rightarrow 0\). In this paper, we give a characterization of a bijective map \(T:\mathrm{lip}^\alpha (X)\longrightarrow \mathrm{lip}^\alpha (Y)\), not necessarily linear, which is an isometry with respect to the Hölder seminorm \(L(\cdot )\). It is shown that there exist \(K_0>0\), a surjective map \(\Psi : Y \longrightarrow X\) with \(d^\alpha (y,z)= K_0 \, d^\alpha (\Psi (y),\Psi (z))\) for all \(y,z\in Y\), and a function \(\Lambda : \mathrm{lip}^\alpha (X) \longrightarrow {\mathbb {C}}\) (which is linear or real-linear if T is so) such that either

$$\begin{aligned} Tf(y)= T0(y)+\overline{\tau } K_0\, f(\Psi (y))+\Lambda (f)\quad (f\in \mathrm{lip}^\alpha (X), y\in Y) \end{aligned}$$

or

$$\begin{aligned} Tf(y)= T0(y)+\overline{\tau } K_0 \,\overline{f(\Psi (y))}+ \Lambda (f)\quad (f\in \mathrm{lip}^\alpha (X), y\in Y), \end{aligned}$$

where \(\tau =e^{i\theta }\) for some \(\theta \in [0,\pi )\).

     

The effect of different drying methods on band gap energy and femtosecond LIDT of nano-porous anti-reflective silica thin films

In this work, nano-porous anti-reflective silica thin films are deposited on the quartz samples by dip-coating in silica sol–gel. After dip-coating, the samples are divided into three groups and each group is heated in an oven with a different drying method. The effect of the heating methods on the morphology and optical properties of the coated layers are studied by SEM imaging and measuring optical transmission of the samples. Then based on the transmission data and calculation of absorption coefficient of the layers, the band gap energy of the silica thin films is calculated. In addition, laser induced damage threshold (LIDT) of the samples are measured by using 35 fs, 100 mJ femtosecond laser pulses. It can be seen that there is a distinct correlation between band gap energy and LIDT of the samples which both of them have been affected by heating method of the coated samples.     

Interfacial activity of reactive compatibilizers in polymer blends

The influence of a reactive block copolymer compatibilizer on the breakup of polymer fibers in the quiescent conditions is investigated using the breaking thread method (BTM). The compatibilizer is either localized at the interface of two polymers or incorporated in the bulk of thread phase. Moreover, the nominal interfacial tension between two polymers is estimated as a function of compatibilizer concentration for both types of samples using Tomotika theory. It is shown that assembling of compatibilizer molecules at the interface of two immiscible polymers can result in very different dynamic of thread breakup compared to samples containing the compatibilizer in the bulk phase. We observe a reduction in the rate of thread breakup (kinetic of stabilization) when compatibilizer is incorporated in the bulk of thread phase. Such effect is more significant when compatibilizer is localized at the interface of two fluids. Additionally, the mode of thread breakup is sensitive to the compatibilizer location since a beads-on-a-string (BOAS) morphology is observed when compatibilizer is localized at the interface. In conclusion, the usual attribution of interfacial activity of compatibilizer in polymer blends may be originated from their random presence at the interface rather than thermodynamically favored diffusion to the interface.     

Nonlinear Diameter Preserving Maps Between Certain Function Spaces

Let X, Y be compact Hausdorff spaces and A, B be subspaces of C(X) and C(Y), respectively, containing the constant functions such that B is point separating and the evaluation functionals are linearly independent on B. In this paper, we give the general form of a surjective, not assumed to be linear, diameter preserving map \({T:A \longrightarrow B}\) for the case where A is dense in C(X). Fixing a point \({x_1\in X}\), we show that there exist a subset \({Y_0}\) of Y, a scalar \({\beta\in \mathbb{T}}\), a bijective continuous map \({\Psi: Y_0 \longrightarrow X}\) and a constant function \({\alpha: Y_0 \longrightarrow \{-1,1\}}\) such that

$$\begin{aligned}T_{1} f(y) - T_{1} f(y_{1}) = & \beta ({\rm Re} (f(\Psi(y)) - f(\Psi(y_{1}))) \\ & + \alpha(y) i {\rm Im} (f(\Psi(y)) - f(\Psi(y_{1}))))\end{aligned}$$

for all \({f\in A}\) and \({y\in Y_0}\), where \({T_1=T-T0}\) and \({\Psi(y_1)=x_1}\). In particular, either

$$T_1(f)(y)=\beta f(\Psi(y))+L(f) \qquad (f\in A,y\in Y_0),$$

or

$$T_1(f)(y)=\beta \overline{f(\Psi(y))}+L(f) \qquad (f\in A, y\in Y_0),$$

holds for some functional L on A, which is linear (resp. real-linear) whenever T is so.

     

Direct numerical simulations of second-order Stokes wave driven smooth-walled oscillatory channel: investigation of net current formation

In wall-bounded time-periodic flows, nonlinearity, associated with higher harmonic term(s) in velocity and/or acceleration outside the boundary layer, can significantly change the wall turbulence compared with that in the linear Stokes Boundary Layer. A significant feature of a nonlinear wall-bounded turbulent time-periodic flow is the formation of a net current which has not yet been mechanistically explained. This study investigates the effects of asymmetric velocity outside the boundary layer on wall turbulence and net current formation through Direct Numerical Simulations of a smooth-walled planar channel driven by the Second-order Stokes Wave. Simulation results suggest that net current characteristics depend on whether developed turbulence is present. When turbulence is developed, asymmetric viscous length scale is found to be the primary reason of the net current whereby a vertical offset between negative and positive Reynolds shear stress profiles, associated with forward and reverse flows, respectively, is created in a cycle. After averaging over a cycle, residual Reynolds shear stress, which drives the net current, is observed to be within the offset layer.     

New sensing material of molecularly imprinted polymer for the selective recognition of sulfamethoxazole in foods and plasma and employing the Taguchi optimization methodology to optimize the carbon paste electrode

A new man-tailored biomimetic sensor for sulfamethoxazole host–guest interactions and potentiometric transduction is presented. The host cavity was shaped on a polymeric surface assembled with methacrylic acid monomers by radical polymerization. Molecularly imprinted particles (MIP) were mixed with graphite powder, paraffin oil and ionic site. Using the Taguchi method, this study analyzed the optimum conditions for preparing the carbon paste electrode. The controllable factors used in this study consisted the weights of (1) MIP, (2) paraffin oil, (3) graphite, and (4) the ionic site. The percentage contribution of each controllable factor was also determined. MIP-modified electrode exhibited a Nernstian response (57.2 mVdecade^?1) in a wide concentration range of 6.0 × 10^?8 to 3.1 × 10^?3 mol L^?1 with a lower detection limit of 3.5 × 10^?9 mol L^?1. The sensor was successfully applied to the determination of sulfamethoxazole concentrations in foods and plasma.