Discovery of ( ±)-3-(1 H -pyrazol-1-yl)-6,7-dihydro-5 H -[1,2,4]triazolo[3,4- b ][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity

A new series of (?±)-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl)(phenyl)methanones were efficiently synthesized starting from 4-amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol 1, acetyl acetone 2, various aromatic and heterocyclic aldehydes 3 and phenacyl bromides 4. All the newly synthesized compounds were tested for their antiviral and antitumoral activity. It was shown that subtle structural variations on the phenyl moiety allowed to tune biological properties toward antiviral or antitumoral activity. Mode-of-action studies revealed that the antitumoral activity was due to inhibition of tubulin polymerization.

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An Efficient,Multicomponent Synthesis of Pyrazolyl Triazolo Thiadiazinyl Chromen ‐ 2 ‐ Ones

One‐pot synthesis of 3‐(3‐(3,5‐dimethyl‐1H‐pyrazol‐1‐yl)‐7H‐[1,2,4]triazolo[3,4‐b][1,3,4]thiadiazin‐6‐yl)‐2H‐chromen‐2‐ones was achieved via the multicomponent reaction of purpald, acetyl acetone, and different derivatives of 3‐(2‐bromo‐acetyl)‐2H‐chromen‐2‐one in absolute ethanol. All the synthesized compounds were characterized by analytical and spectral data.     

An Efficient Synthesis of 3‐(3‐benzyl‐2‐(phenylimino)‐2,3‐dihydrothiazol‐4‐yl)‐6‐methyl‐4‐(2‐oxo‐2‐phenylethoxy)‐3,4‐dihydro‐2H‐pyran‐2‐one Derivatives via Multi‐Component Approach

An easy, highly efficient and a new convenient one‐pot, two‐step approach to the synthesis of 3‐(3‐benzyl‐2‐(phenylimino)‐2,3‐dihydrothiazol‐4‐yl)‐6‐methyl‐4‐(2‐oxo‐2‐phenylethoxy)‐3,4‐dihydro‐2H‐pyran‐2‐one is described. These compounds were synthesized from 3‐(3‐benzyl‐2‐(phenylimino)‐2,3‐dihydrothiazol‐4‐yl)‐4‐hydroxy‐6‐methyl‐3,4‐dihydro‐2H‐pyran‐2‐one and α‐bromoketones in good yields. The compounds 4 were synthesized by a multi‐component reaction between 1 , 2 , and 3 and the prominent features of this protocol are mild reaction conditions, operation simplicity, and good to high yields of products.     

Optimal solenoidal interpolation of turbulent vector fields: application to PTV and super-resolution PIV

A new approach for the interpolation of a filtered turbulence velocity field given random point samples of unfiltered turbulence velocity data is described. In this optimal interpolation method, the best possible value of the interpolated filtered field is obtained as a stochastic estimate of a conditional average, which minimizes the mean square error between the interpolated filtered velocity field and the true filtered velocity field. Besides its origins in approximation theory, the optimal interpolation method also has other advantages over more commonly used ad hoc interpolation methods (like the adaptive Gaussian window). The optimal estimate of the filtered velocity field can be guaranteed to preserve the solenoidal nature of the filtered velocity field and also the underlying correlation structure of both the filtered and the unfiltered velocity fields. The a posteriori performance of the optimal interpolation method is evaluated using data obtained from high-resolution direct numerical simulation of isotropic turbulence. Our results show that for a given sample data density, there exists an optimal choice of the characteristic width of cut-off filter that gives the least possible relative mean square error between the true filtered velocity and the interpolated filtered velocity. The width of this optimal filter and the corresponding minimum relative error appear to decrease with increase in sample data density. Errors due to the optimal interpolation method are observed to be quite low for appropriate choices of the data density and the characteristic width of the filter. The optimal interpolation method is also seen to outperform the adaptive Gaussian window, in representing the interpolated field given the data at random sample locations. The overall a posteriori performance of the optimal interpolation method was found to be quite good and hence makes a potential candidate for use in interpolation of PTV and super-resolution PIV data.     

Direct quadrature method of moments solution of the Fokker–Planck equation

The direct quadrature method of moments is presented as an efficient and accurate means of numerically computing solutions of the Fokker–Planck equation corresponding to stochastic nonlinear dynamical systems. The theoretical details of the solution procedure are first presented. The method is then used to solve Fokker–Planck equations for both 1D and 2D (noisy van der Pol oscillator) processes which possess nonlinear stochastic differential equations. Higher-order moments of the stationary solutions are computed and prove to be very accurate when compared to analytic (1D process) and Monte Carlo (2D process) solutions.     

The processes of ordering and formation of two-dimensional glasses at metal surfaces

Using the experimental results obtained for the Dy-Mo(1 1 2) system, we discuss the possibilities and mechanisms of formation of two-dimensional (2D) glasses on metal surfaces. It has been found that in the coverage range 0.07 < θ < 0.58, ordered Dy superstructures formed and observed at T < 400 K are irreversibly destroyed by annealing to higher temperatures and turn into an amorphous (glass) structure on cooling. It is supposed that this conversion is caused by the formation, at T > 400 K, of a Dy-Mo surface alloy in which the rate of Dy surface diffusion is strongly reduced in comparison with its value in the absence of alloying. As a result, the mobility of Dy adatoms becomes too low at the temperatures corresponding to the ordered equilibrium state of the surface, and this state cannot be achieved in reasonable relaxation time. This interpretation is corroborated by the experimental data on substantial suppression of surface diffusion in some coadsorbed layers. Since surface glasses contact with ordered (crystalline) substrates, their structure may have a peculiar character different from that of “conventional” metal glasses. Surface glasses can find a number of applications as rather stable systems that combine low dimensionality, specific electronic structure of their constituents and extremely high density of defects.     

Synthesis of Novel 3‐(3‐(5‐Methylisoxazol‐3‐yl)‐7H‐[1,2,4]Triazolo [3,4‐b][1,3,4]Thiadiazin‐6‐yl)‐2H‐Chromen‐2‐Ones

A novel series of coumarin substituted triazolo‐thiadiazine derivatives were designed and synthesized by using 5‐methyl isoxazole‐3‐carboxylic acid ( 1 ), thiocarbohydrazide ( 2 ), and various substituted 3‐(2‐bromo acetyl) coumarins ( 4a , 4b , 4c , 4e , 4d , 4f , 4g , 4h , 4i , 4j ). Fusion of 5‐methyl isoxazole‐3‐carboxylic acid with thiocarbohydrazide resulted in the formation of the intermediate 4‐amino‐5‐(5‐methylisoxazol‐3‐yl)‐4H‐1,2,4‐triazole‐3‐thiol ( 3 ). This intermediate on further reaction with substituted 3‐(2‐bromo acetyl) coumarins under simple reaction conditions formed the title products 3‐(3‐(5‐methylisoxazol‐3‐yl)‐7H‐[1,2,4]triazolo[3,4‐b][1,3,4]thiadiazin‐6‐yl‐2H‐chromen‐2‐ones ( 5a , 5b , 5c , 5d , 5e , 5f , 5g , 5h , 5i , 5j ) in good to excellent yields. All the synthesized compounds were well characterized by physical, analytical, and spectroscopic techniques.     

Surface diffusion of adsorbates

The review covers studies of the surface diffusion of adsorbed species on single crystal substrates. Experimental techniques employed in investigations of the surface diffusion of adsorbates are discussed. Emphasis is placed on the analysis of data obtained at considerable degrees of coverage. These results demonstrate a close interrelation between surface diffusion and phase transitions in adsorbed layers. Possible mechanisms of surface diffusion are considered taking into account the structure of adsorbed layers. Findings on the effect of electric fields on surface diffusion processes are reviewed.