Predictive QSAR modeling for the antioxidant activity of natural compounds derivatives based on Monte Carlo method

Molecular Diversity - In this research, QSAR modeling was carried out through SMILES of compounds and on the basis of the Monte Carlo method to predict the antioxidant activity of 79 derivatives of...     

Ellagic acid and human cancers: a systems pharmacology and docking study to identify principal hub genes and main mechanisms of action

Research on anticancer properties of natural compounds, as effective materials that are available while causing minimal side effects, is growing. Ellagic acid (EA) is a well-known polyphenolic compound, which has been found in both free and complex modes in several medicinal plants such as pomegranate, walnut, and berries. Although many articles have reported anticancer properties for this compound, its mechanism of action has not been fully elucidated. In this study, we used several online and offline bioinformatics tools and databases to identify the mechanism of action of EA on various types of human malignancies including bladder, blood, breast, cervical, colorectal, liver, pancreas, and prostate cancers. In this context, after identifying and extracting EA-affected human genes/proteins that have been reported in various references, we built the related gene networks and determined functional hub genes. In addition, docking was performed to recognize target proteins that react directly with EA and are in fact most affected by this compound. Our findings revealed that EA exerts its anticancer effects by influencing specific hub genes in various types of cancers. Moreover, different cellular signaling pathways are affected by this natural compound. Generally, it turned out that EA probably exerts most of its anticancer activities, through induction of apoptosis, as well as P53 and WNT signaling pathways, and also by affecting the expression of several hub genes such as CDKN1A, CDK4, CDK2, CDK6, TP53, JUN, CCNA2, MAPK14, CDK1, and CCNB1 and especially interactions with some related proteins including P53, CDK6, and MAPK14.

     

Optical properties of Fe-doped silica films on Si

Optical properties of Fe-doped silica films on Si were investigated by ellipsometric technique in the region 1-5 eV. Samples were produced by sol-gel method. Precursors were prepared by mixing tetraethoxysilane (TEOS) solution in ethanol and water with aqueous solution of Fe-chloride or Fe-acetate. The coating solution was deposited on Si substrates by spin on technique. The size of Fe-containing nanometric-sized particles depended on technology and varied from 20 to 100 nm. Optical response of complex hybrid samples SiO₂:Fe/Si was interpreted in a multi-layer model. In the inverse problem, the Maxwell equations were solved by transfer matrix technique. Dielectric function of Fe-doped silica layers was calculated in the model of effective media. Analysis of optical data has shown that various Fe-oxides formed. Experimental data for films obtained from precursors with Fe-acetate and annealed in hydrogen were well described by the model calculations taking into account a small contribution 1-5% of metal Fe imbedded in silica. The Fe/Fe-O contribution to optical response increased for samples grown from FeCl₃-precursor. Ellipsometric data for Fe-doped silica films on Si were interpreted taking into account the structural AFM studies as well as the results of magnetic measurements.     

Laser surface alloying of an electroless Ni–P coating with Al-356 substrate

Laser surface alloying of an electroless plating Ni–P coatings on an Al-356 aluminium alloy was carried out using a 1-kW pulsed Nd:YAG laser. The microstructure, chemical composition and phase identification of the alloyed layer were determined using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX) and X-ray diffractometry (XRD), respectively. It was shown that laser surface treatment produced a relatively smooth, crack-free and hard surface layer. The hardness of the surface significantly increased due to the formation of the uniformly distributed fine Ni–Al intermetallic phases. The corrosion behaviour of the surface alloyed specimens in 3.5% NaCl solution at 23 °C was also determined by electrochemical techniques. The laser-alloyed surface showed an improved corrosion and pitting potential compared to the substrate as well as the plated Ni–P coating.     

Geodesic motion in the neighbourhood of submanifolds embedded in warped product spaces

We study the classical geodesic motions of nonzero rest mass test particles and photons in (3 + 1 + n)- dimensional warped product spaces. An important feature of these spaces is that they allow a natural decoupling between the motions in the (3 + 1)-dimensional spacetime and those in the extra n dimensions. Using this decoupling and employing phase space analysis we investigate the conditions for confinement of particles and photons to the (3 + 1)- spacetime submanifold. In addition to providing information regarding the motion of photons, we also show that these motions are not constrained by the value of the extrinsic curvature. We obtain the general conditions for the confinement of geodesics in the case of pseudo-Riemannian manifolds as well as establishing the conditions for the stability of such confinement. These results also generalise a recent result of the authors concerning the embeddings of hypersurfaces with codimension one.     

Fidelity of Two-Particle Wave Packets Moving around the Schwarzschild Spacetime

Fidelity for two-particle wave packets of spin- particles moving around the Schwarzschild spacetime is discussed. Both acceleration and gravity cause to produce a Wigner rotation that transforms the wave packet as it moves along a specified path in the gravitational field. For considered circular paths, the fidelity between the spin parts of initial and final states of the system, called the spin fidelity, is obtained as a function of angular velocity, elapsed proper time and radius of circular paths. For fixed elapsed proper time and angular momentum of the centroid, there always exists one circular orbit with determined radius on which the fidelity of spin parts is minimum. Using a numerical approach, the behavior of the spin fidelity in terms of the angular velocity, as well as the radius of paths is described for both the spin singlet and spin triplet states.     

Carpet oscillator: A new megastable nonlinear oscillator with infinite islands of self-excited and hidden attractors

Polarisation of the particle spin can be an important problem for different plasmas. In this article, the contribution of the electron spin on the growth rate of the temperature anisotropy of electromagnetic instabilities has been investigated. Results show that polarisation of the electron spin will restrict the instability growth rate while instability can survive due to the spin-depolarised electrons even when the requested temperature anisotropy is vanished. Instability can reach the damping state exponentially due to the spin-polarised electrons while it can grow linearly due to the spin-depolarised (the semi-classical) electrons.     

Theoretical calculation of excitonic binding energies and optical absorption spectra for Armchair graphene nanoribbons

In this paper the excitons of armchair graphene nanoribbons with layers of different width and thickness have been investigated. In this investigation, the band structure and energy gap of armchair graphene nanoribbons have been calculated using a tight-binding model including edge deformation effects (all edge atoms have been passivated with hydrogen atoms). Also, by calculating the conductance in armchair graphene nanoribbons (A-GNRs) optical absorption of armchair graphene nanoribbon in the single-electron approximation has been obtained. Finally, the binding energy of excitons in armchair graphene nanoribbons has been calculated using the Wannier model, Hartree-Fock approximation and the Bethe-Salpeter equation.