New organosulfur metallic compounds as potent drugs: synthesis,molecular modeling,spectral, antimicrobial,drug likeness and DFT analysis

Molecular Diversity - During the present investigation, two new sulfonamide-based Schiff base ligands, 4-{[(2-hydroxy-3-methoxyphenyl)methylidene]amino}-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide...     

Lattice Boltzmann method on quadtree grids for simulating fluid flow through porous media: A new automatic algorithm

During the past two decades, the lattice Boltzmann (LB) method has been introduced as a class of computational fluid dynamic methods for fluid flow simulations. In this method, instead of solving the Navier Stocks equation, the Boltzmann equation is solved to simulate the flow of a fluid. This method was originally developed based on uniform grids. However, in order to model complex geometries such as porous media, it can be very slow in comparison with other techniques such as finite differences and finite elements. To eliminate this limitation, a number of studies have aimed to formulate the lattice Boltzmann on the unstructured grids. This paper deals with simulating fluid flow through a synthetic porous medium using the LB method and on the quadtree grid structure. To this end, the LB method was used on nonuniform grids coupled with a technique for image reconstruction which resulted in the quadtree grids for simulation of fluid flow through porous media. Accuracy and efficiency of this algorithm is compared against the conventional LB method based on uniform grids. While the decrease in computational time in the proposed LB method on nonuniform grids is found to be significant regarding the size of the initial and reconstructed images, the same level of accuracy is obtained when compared with the conventional LB method on uniform grids.     

Nonlinear modeling and performance analysis of a closed-loop supply chain in the presence of stochastic noise

ABSTRACT

We study four-echelon supply chains consisting of manufacturer, wholesaler, retailer and customer with recovery center as hybrid recycling channels. In order to gain a larger market share, the retailer often takes the sales as a decision-making variable. For this purpose, in this supply chain, the retailer limits the forecast of market demand in future periods with expected logic. It also manages demand by leveraging prices and choosing market. In this paper, first, we investigate the state-space model of this supply chain system and examine the effect of complex dynamic and stochastic noise on the bullwhip effect. We analytically prove that this factor leads to the bullwhip effect. So, first, we filtered the information between nodes with extended Kalman filter after which we regulated the destructive effects of the bullwhip phenomenon by designing a non-linear quadratic Gaussian optimal controller. Eventually, the simulation results indicate the efficiency of the proposed method.     

Decentralized sliding mode control of fractional-order large-scale nonlinear systems

This paper presents some novel discussions on fully decentralized and semi-decentralized control of fractional-order large-scale nonlinear systems with two distinctive fractional derivative dynamics. First, two decentralized fractional-order sliding mode controllers with different sliding surfaces are designed. Stability of the closed-loop systems is attained under the assumption that the uncertainties and interconnections among the subsystems are bounded, and the upper bound is known. However, determining the interconnections and uncertainties bound in a large-scale system is troublesome. Therefore in the second step, two different fuzzy systems with adaptive tuning structures are utilized to approximate the interconnections and uncertainties. Since the fuzzy system uses the adjacent subsystem variables as its own input, this strategy is known as semi-decentralized fractional-order sliding mode control. For both fully decentralized and semi-decentralized control schemes, the stability of closed-loop systems has been analyzed depend on the sliding surface dynamics by integer-order or fractional-order stability theorems. Eventually, simulation results are presented to illustrate the effectiveness of the suggested robust controllers.     

Bioactive Heteroleptic Bismuth(V) Complexes: Synthesis,Structural Analysis and Binding Pattern Validation

Heteroleptic triorganobismuth (V) complexes of general formula, R₃Bi(OOCR')₂ ( 1 – 7 ), where R = C₆H₅ ( 1 – 3 ), p‐CH₃C₆H₄ ( 4 – 7 ) and R' = 3,5‐Cl₂C₆H₃ ( 1 , 5 ); 3,4,5‐(OCH₃)₃C₆H₂ ( 2 , 6 ); 3‐CH₃C₆H₄ ( 3 , 7 ); 2‐OH‐3‐OCH₃C₆H₃ ( 4 ) have been synthesized and fully characterized by FT‐IR, ¹H &¹³C NMR spectroscopy, single crystal X‐ray crystallography and elemental analysis. The molecular geometry observed for the compounds is predominantly distorted trigonal bipyramidal, the fact which was subsequently authenticated through X‐ray analyses for ( 1 – 4 ). All the synthesized compounds have been bio‐assayed for antileishmanial (Leishmania tropica KWH23) and Jack beans urease inhibitory activity, and human Lymphocytes were used to measure the general toxicity. Of these, ( 4 ) proved to be highly effective against the target species (Leishmania tropica KWH23), while being non‐toxic towards the mammalian cells at levels below 0.74 μgmL^?1, making it highly promising drug candidate. The high activities for ( 2 , 4 , and 6 ) against Jack beans Urease as compared to the reference standard demonstrate their significance in searching of therapeutic agents in future programs. The significant binding score of ( 2 & 4 ) against H. pylori in molecular docking studies further revealed their importance in future drug discovery processes.     

Atmospheric neutrino flux at INO,South Pole and Pyhäsalmi

We present the calculation of the atmospheric neutrino fluxes for the neutrino experiments proposed at INO, South Pole and Pyhäsalmi. Neutrino fluxes have been obtained using ATMNC, a simulation code for cosmic ray in the atmosphere. Even using the same primary flux model and the interaction model, the calculated atmospheric neutrino fluxes are different for the different sites due to the geomagnetic field. The prediction of these fluxes in the present Letter would be quite useful in the experimental analysis.     

Zn/MCM-41-catalyzed unsymmetrical Hantzsch reaction and the evaluation of optical properties and anti-cancer activities of the polyhydroquinoline products

The three-component Hantzsch condensation of various aryl aldehydes, dimedone, and methyl 3-aminocrotonate was investigated in the presence of MCM-41-supported ZnNO3. The polyhydroquinoline products which were obtained under mild conditions and very easy workup were evaluated for anti-cancer activities against MCF-7, SK-BR-3, and HT-29 of breast and colon cancer cells. The fluorescence emission of some products was also studied and their optical parameters were reported.