Efficient TMG catalyzed synthesis of 1,2,3-triazoles

A practical and efficient method for the synthesis of 1,2,3-triazoles via the cycloaddition reaction of azides and CH-acids in the presence of 1,1,3,3-tetramethylguanidine (TMG) in ethanol at 30 °C has been reported. The simple experimental procedure, short reaction times, and good yields are the advantages of the present method.     

Chemistry of aqueous silica nanoparticle surfaces and the mechanism of selective peptide adsorption

Control over selective recognition of biomolecules on inorganic nanoparticles is a major challenge for the synthesis of new catalysts, functional carriers for therapeutics, and assembly of renewable biobased materials. We found low sequence similarity among sequences of peptides strongly attracted to amorphous silica nanoparticles of various size (15-450 nm) using combinatorial phage display methods. Characterization of the surface by acid base titrations and zeta potential measurements revealed that the acidity of the silica particles increased with larger particle size, corresponding to between 5% and 20% ionization of silanol groups at pH 7. The wide range of surface ionization results in the attraction of increasingly basic peptides to increasingly acidic nanoparticles, along with major changes in the aqueous interfacial layer as seen in molecular dynamics simulation. We identified the mechanism of peptide adsorption using binding assays, zeta potential measurements, IR spectra, and molecular simulations of the purified peptides (without phage) in contact with uniformly sized silica particles. Positively charged peptides are strongly attracted to anionic silica surfaces by ion pairing of protonated N-termini, Lys side chains, and Arg side chains with negatively charged siloxide groups. Further, attraction of the peptides to the surface involves hydrogen bonds between polar groups in the peptide with silanol and siloxide groups on the silica surface, as well as ion-dipole, dipole-dipole, and van-der-Waals interactions. Electrostatic attraction between peptides and particle surfaces is supported by neutralization of zeta potentials, an inverse correlation between the required peptide concentration for measurable adsorption and the peptide pI, and proximity of cationic groups to the surface in the computation. The importance of hydrogen bonds and polar interactions is supported by adsorption of noncationic peptides containing Ser, His, and Asp residues, including the formation of multilayers. We also demonstrate tuning of interfacial interactions using mutant peptides with an excellent correlation between adsorption measurements, zeta potentials, computed adsorption energies, and the proposed binding mechanism. Follow-on questions about the relation between peptide adsorption on silica nanoparticles and mineralization of silica from peptide-stabilized precursors are raised.     

Sesquiterpene lactones from Centaurea rhizantha C.A. Meyer

Two new sesquiterpene lactones, rhizantholide A (1) and rhizantholide B (2), together with five known compounds (3-7) have been isolated from the aerial parts of Centaurea rhizantha (Asteraceae). Sesquiterpene lactones belong to guaianolide class, and rhizantholide B is a rare guaianolide characterized by a free primary alcoholic function at C-10 along with a 3β,10β-epoxy function. Their structures have been established on the basis of 1D and 2D NMR experiments, as well as HR-ESIMS. The antimicrobial activity of compounds 1-7 has been evaluated against Gram-positive and Gram-negative strains. Only deacylcynaropicrin 8-O-[3′-hydroxy-2′-methylpropionate] (5) showed moderate antibacterial activity against Staphylococcus aureus with a MIC/MBC value of 500 μg/mL. All isolated compounds have been also evaluated for their cytotoxic activities against cancer cells. Among them, compound 5 showed the highest cytotoxic activity with IC₅₀ values in the range 5.02–16.76 μg/mL.     

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 \(\theta \in [0,\pi )\).

     

A Revised Pascoletti–Serafini Scalarization Method for Multiobjective Optimization Problems

The presented study deals with the scalarization techniques for solving multiobjective optimization problems. The Pascoletti–Serafini scalarization technique is considered, and it is attempted to sidestep two weaknesses of this method, namely the inflexibility of the constraints and the difficulties of checking proper efficiency. To this end, two modifications for the Pascoletti–Serafini scalarization technique are proposed. First, by including surplus variables in the constraints and penalizing the violations in the objective function, the inflexibility of the constraints is resolved. Moreover, by including slack variables in the constraints, easy-to-check statements on proper efficiency are obtained. Thereafter, the two proposed modifications are combined to obtain the revised Pascoletti–Serafini scalarization method. Theorems are provided on the relation of (weakly, properly) efficient solutions of the multiobjective optimization problem and optimal solutions of the proposed scalarized problems. All the provided results are established with no convexity assumption. Moreover, the capability of the proposed approaches is demonstrated through numerical examples.     

Improvement of the corrosion behavior of low carbon steel by laser surface alloying

In the present study, an integrated layer of iron aluminides of FeAl and Fe₃Al was formed on the surface of a low carbon steel sheet by a two-step process. The first step was hot dipping of the steel in a molten aluminum pool and secondly laser surface processing using a pulsed Nd:YAG laser. The corrosion resistance of the coated specimens was evaluated by activation polarization and Tafel methods. The results show that laser processing of the aluminized steel leads to a considerable increase in its corrosion resistance compared to both uncoated and merely aluminized materials.     

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.