Bis benzothiophene Schiff bases: synthesis and in silico-guided biological activity studies

Since benzo [ b ] thiophene scaffold is one of the privileged structures in drug discovery as this core exhibitsactivities for different biological problems, in this study bis (benzo[ b ]thiophene-2-yl) alkyl methanimine derivatives (1-9) were synthesized by reacting benzo[ b ]thiophene-2-carbaldehyde with diamines. All newly compounds were characterized by IR, ¹H NMR and ¹³C NMR spectroscopic methods. Synthesized compounds were investigated using binary QSARbased models on therapeutic activity prediction of synthesized compounds and they showed high predicted activities in following diseases: bacterial, angina, allergy, depression and obesity. Thus, they were then tested for their antimicrobial and antileishmanial activities as a result of this theoretical study. Compound 1(N, N’- (propane-1,3-diyl) bis (1-(benzo [ b ] thiophene-2-yl)) methanimine) was found the most active compound in both diseases. Thus, its molecular docking studies were also carried out.     

Environmental noise classifier using a new set of feature parameters based on pitch range

Automatic Noise Recognition was performed in two stages: (1) feature extraction based on the pitch range, found by analyzing the autocorrelation function and (2) classification using a classifier trained on the extracted features. Since most environmental noise types change their acoustical characteristics over time, we focused on the “pitch range” of the sounds in order to extract features. Two different classifiers, Support Vector Machines (SVM) and k-means clustering, were performed and compared using the proposed features. The SVM and k-means clustering classifiers achieve recognition rates up to 95.4% and 92.8%, respectively. Although both classifiers provided high accuracy, the SVM-based classifier outperformed the k-means clustering classifier by approximately 7.4%.     

Experimental determination of solid-liquid interfacial energy for solid Sn in the Sn-Mg system

The equilibrated grain boundary groove shapes for solid Sn in equilibrium with the Sn-9 at.% Mg eutectic liquid were directly observed annealing a sample at the eutectic temperature for about 5 days with a radial heat flow apparatus. The thermal conductivities of the solid phase, κ_S, and the liquid phase, κ_L, for the groove shapes were measured. From the observed grain boundary groove shapes, the Gibbs-Thomson coefficient, the solid-liquid interfacial energy and grain boundary energy for solid Sn in equilibrium with the Sn-9 at.% Mg eutectic liquid have been determined to be (7.35 ± 0.36) × 10⁻⁸ Km, (136.41 ± 13.64) × 10⁻³ J m⁻² and (230.95 ± 25.40) × 10⁻³ J m⁻², respectively.     

Combining rule for interaction energies of the (CO)2, (N2)2 and CO-N2 complexes

The relationship between interaction energies of the most stable structures of the (CO)₂, (N₂)₂ and CO-N₂ complexes is investigated using the supermolecule CCSD(T) and MP4 methods and aug-cc-pVXZ (X = D,T,Q) basis sets extended by a set of midbond functions centred in the middle of the intermolecular bond. A simple combining rule for interaction energies of this triad of clusters is proposed.     

Thermal conductivities of solid and liquid phases for pure Al,pure Sn and their binary alloys

The variations of thermal conductivities of solid phases versus temperature for pure Sn, pure Al and Sn–0.5 wt.% Al, Sn–2.2 wt.% Al, Sn–25 wt.% Al, Sn–50 wt.% Al, Sn–75 wt.% Al binary alloys were measured with a radial heat flow apparatus. From thermal conductivity variations versus temperature, the thermal conductivities of the solid phases at their melting temperature and temperature coefficients for same materials were also found to be 60.60 ± 0.06, 208.80 ± 0.22, 69.70 ± 0.07, 80.30 ± 0.08, 112.30 ± 0.12, 142.00 ± 0.15, 188.50 ± 0.20 W/K m and 0.00098, 0.00062, 0.00127, 0.00114, 0.00112, 0.00150, 0.00116 K⁻¹, respectively. The thermal conductivity ratios of liquid phase to solid phase for the pure Sn, pure Al and eutectic Sn–0.5 wt.% Al alloy at their melting temperature are found to be 1.11, 1.13, 1.06 with a Bridgman type directional solidification apparatus, respectively. Thus the thermal conductivities of liquid phases for pure Sn, pure Al and eutectic Sn–0.5 wt.% Al binary alloy at their melting temperature were evaluated to be 67.26, 235.94 and 73.88 W/K m, respectively by using the values of solid phase thermal conductivities and the thermal conductivity ratios of liquid phase to solid phase.     

Remarkable bismuth-gold alloy decorated on MWCNT for glucose electrooxidation: the effect of bismuth promotion and optimization via response surface methodology

In this study, the carbon nanotube supported gold, bismuth, and gold-bismuth(Au/MWCNT, Bi/MWCNT, and Au-Bi/MWCNT) nanocatalysts were prepared with NaBH₄ reduction method at varying molar atomic ratio for glucose electrooxidation (GAEO). The synthesized nanocatalysts at different Au: Bi atomic ratios are characterized via x - ray diffraction (XRD), transmission electron microscopy (TEM), and N₂ adsorption-desorption. For the performance of AuBi/MWCNT for GAEO, electrochemical measurements are performed by using different electrochemical techniques namely cyclic voltammetry (CV), linear sweep voltammetry (LSV), chronoamperometry (CA), and electrochemical impedance spectroscopy (EIS). Monometallic Au/MWCNT exhibits higher activity than Bi/MWCNT with 256.57 mA/mg (0.936 mA/cm²) current density. According to CV results, Au₈₀Bi₂₀/MWCNT nanocatalyst has the highest GAEO activity with the mass activity of 320.15 mA/mg (1.133 mA/cm²). For Au₈₀Bi₂₀/MWCNT, central composite design (CCD) is utilized for optimum conditions of the electrode preparation. Au₈₀Bi₂₀/MWCNT nanocatalysts are promising anode nanocatalysts for direct glucose fuel cells (DGFCs).     

Application of Impedimetric and Voltammetric Genosensor for Detection of a Biological Warfare: Anthrax

A strategy for the detection of anthrax, which is a potential biological weapon by using an electrochemical genosensing technology, is investigated. An alkanathiol‐linked or unlabeled capture probe related to B. anthracis is immobilized onto gold or graphite electrode surface. A 101‐mer anthrax target is used for hybridization. The extent of hybridization between probe and target sequences is determined by using differential pulse voltammetry (DPV) and electrochemical impedance spectrometry (EIS). EIS analysis are based on electron transfer resistance (R_ct) in the presence of [Fe(CN)₆]^3?/4? and DPV measurements are based on transduction of both guanine oxidation and Meldola's blue (MDB) reduction signal as hybridization indicator. The response of the probe‐modified electrodes which was interacted with a noncomplementary sequence was the same as the responses of probe‐modified surface and proved the specifity of the hybridization with the target. According to these results the developed genosensors based on EIS and DPV techniques can be employed for rapid and selective detection of B. anthracis.     

Electrochemical probe DNA design in PCR amplicon sequence for the optimum detection of microbiological diseases

Direct electrochemical genosensor was developed for the detection of a probe sequence relative position in a PCR amplicon for the optimum detection of bacterial and microbiological diseases, in this study. The genosensor relies on a label-free electrochemical detection. The amino-linked inosine modified (guanine-free) coequal capture probes which were chosen from different parts of a PCR amplicon, immobilized on to disposable pencil graphite electrodes (PGE) by electrostatically and covalently. As a model case Hepatitis B virus (HBV) genome amplicon was used for the detection and specification. Hybridization was occurred after surface coverage with denatured amplicons. After hybridization, optimum probe sequence position was identified by using the differences between the responses of guanine oxidation signals. The results of this study might have a great convenience for the microbiological diseases detection applications such as DNA micro arrays.     

Molecular Recognition of the Hybrid‐2 Human Telomeric G‐Quadruplex by Epiberberine: Insights into Conversion of Telomeric G‐Quadruplex Structures

Human telomeres can form DNA G‐quadruplex (G4), an attractive target for anticancer drugs. Human telomeric G4s bear inherent structure polymorphism, challenging for understanding specific recognition by ligands or proteins. Protoberberines are medicinal natural‐products known to stabilize telomeric G4s and inhibit telomerase. Here we report epiberberine (EPI) specifically recognizes the hybrid‐2 telomeric G4 predominant in physiologically relevant K⁺ solution and converts other telomeric G4 forms to hybrid‐2, the first such example reported. Our NMR structure in K⁺ solution shows EPI binding induces extensive rearrangement of the previously disordered 5′‐flanking and loop segments to form an unprecedented four‐layer binding pocket specific to the hybrid‐2 telomeric G4; EPI recruits the (?1) adenine to form a “quasi‐triad” intercalated between the external tetrad and a T:T:A triad, capped by a T:T base pair. Our study provides structural basis for small‐molecule drug design targeting the human telomeric G4.