Solitons and Other Solutions for the Nonlinear Convection–Diffusion–Reaction Equation with Power-Law Nonlinearity by the Extended Simplest Equation Method

Computational Mathematics and Modeling - Based on the extended simplest equation method, we construct solitons and other solutions for the nonlinear convection-diffusion-reaction equation with...     

Molecular structure,molecular docking,thermal, spectroscopic and biological activity studies of bis‐Schiff base ligand and its metal complexes

Coordination compounds of Fe(III), Zn(II), Ni(II), Co(II), Cu(II), Cd(II) and Mn(II) ions were synthesized from the ligand [4,4′‐((((ethane‐1,2‐diylbis(oxy))bis(2,1‐phenylene))bis(methanylylidene))bis(azanylylidene))diphenol]ethane (H₂L) derived from the condensation of bisaldehyde and 4‐aminophenol. Microanalysis, magnetic susceptibility, infrared, ¹H NMR and mass spectroscopies, molar conductance, X ray powder diffraction and thermal analysis were used to confirm the structure of the synthesized chelates. According to the data obtained, the composition of the 1:1 metal ion–bis‐Schiff base ligand was found to be [M(H₂L)(H₂O)₂]Cl_n (M = Zn(II), Ni(II), Co(II), Cu(II), Cd(II) and Mn(II), n = 2; Fe(III), n = 3). Magnetic susceptibility measurements and reflectance spectra suggested an octahedral geometry for the complexes. Central metals ions and bis‐Schiff base coordinated together via O2 and N2 donor sites which as evident from infrared spectra. The Gaussian09 program was applied to optimize the structural formula for the investigated Schiff base ligand. The energy gaps and other important theoretical parameters were calculated applying the DFT/B3LYP method. Molecular docking using AutoDock tools was utilized to explain the experimental behaviour of the Schiff base ligand towards proteins of Bacillus subtilis (5 h67), Escherichia coli (3 t88), Proteus vulgaris (5i39) and Staphylococcus aureus (3ty7) microorganisms through theoretical calculations. The docked protein receptors were investigated and the energies of hydrogen bonding were calculated. These complexes were then subjected to in vitro antibacterial studies against several organisms, both Gram negative (P. vulgaris and E. coli) and Gram positive (S. pyogones and B. subtilis). The ligand and metal complexes exhibited good microbial activity against the Gram‐positive and Gram‐negative bacteria.     

Deciphering the Role of Filamin B Calponin-Homology Domain in Causing the Larsen Syndrome,Boomerang Dysplasia,and Atelosteogenesis Type I Spectrum Disorders via a Computational Approach

Filamins (FLN) are a family of actin-binding proteins involved in regulating the cytoskeleton and signaling phenomenon by developing a network with F-actin and FLN-binding partners. The FLN family comprises three conserved isoforms in mammals: FLNA, FLNB, and FLNC. FLNB is a multidomain monomer protein with domains containing an actin-binding N-terminal domain (ABD 1–242), encompassing two calponin-homology domains (assigned CH1 and CH2). Primary variants in FLNB mostly occur in the domain (CH2) and surrounding the hinge-1 region. The four autosomal dominant disorders that are associated with FLNB variants are Larsen syndrome, atelosteogenesis type I (AOI), atelosteogenesis type III (AOIII), and boomerang dysplasia (BD). Despite the intense clustering of FLNB variants contributing to the LS-AO-BD disorders, the genotype-phenotype correlation is still enigmatic. In silico prediction tools and molecular dynamics simulation (MDS) approaches have offered the potential for variant classification and pathogenicity predictions. We retrieved 285 FLNB missense variants from the UniProt, ClinVar, and HGMD databases in the current study. Of these, five and 39 variants were located in the CH1 and CH2 domains, respectively. These variants were subjected to various pathogenicity and stability prediction tools, evolutionary and conservation analyses, and biophysical and physicochemical properties analyses. Molecular dynamics simulation (MDS) was performed on the three candidate variants in the CH2 domain (W148R, F161C, and L171R) that were predicted to be the most pathogenic. The MDS analysis results showed that these three variants are highly compact compared to the native protein, suggesting that they could affect the protein on the structural and functional levels. The computational approach demonstrates the differences between the FLNB mutants and the wild type in a structural and functional context. Our findings expand our knowledge on the genotype-phenotype correlation in FLNB-related LS-AO-BD disorders on the molecular level, which may pave the way for optimizing drug therapy by integrating precision medicine.     

Dithiocarbamates as Precursors in Organic Chemistry; Synthesis and Uses

Abstract

Organic dithiocarbamates have received great attention due to their interesting chemistry and wide utility as radical precursors and intermediates in organic synthesis. They also have found many of applications, that is, in agriculture and medicine. They are in use as pesticides, as well as in the rubber industries as vulcanization accelerators; and as antioxidants. Because they exhibit strong metal-binding capacity, they can act as in inhibitors of enzymes and have a profound effect on biological systems. Moreover, they have found application in the treatment of cancer and HIV.     

Determination of the Monoclonal Antibody Tocilizumab by a Validated Micellar Electrokinetic Chromatography Method

Chromatographia - Tocilizumab is a monoclonal antibody used in the treatment of several inflammatory and autoimmune diseases as well as cancers. Tocilizumab improves clinical outcomes and reduce...     

Structure and stability characteristics of turbulent planar flames with inhomogeneous jet in a concentric flow slot burner

Turbulent flames with compositionally inhomogeneous mixtures are common in many combustion systems. Turbulent jet flames with a circular nozzle burner were used earlier to study the impact of inhomogeneous mixtures, and these studies showed that the nozzle radius affects the flame stability. Accordingly, planar turbulent flames with inhomogeneous turbulent jet are created in a concentric flow slot burner (CFSB) to avoid this effect in the present study. The stability characteristics, the mixing field structure, and the flame front structure were measured, and the correlations between stability and the mixing field structure were investigated. The mixture fraction field was measured in non-reacting jets at the nozzle exit using highly resolved Rayleigh scattering technique, and the flame front was measured in some selected turbulent flames using high-speed Planar Laser-Induced Fluorescence (PLIF) of OH technique. The data show strong correlations between flame stability and the range of mixture fraction fluctuations. The flames are highly stabilized within a mixing field environment with the range of fluctuation in mixture fraction close to the range of the flammability limits. The mixing field structure is also illustrated and discussed using a mixing regime diagram and showed that the scatter of the data of the different cases is consistent with the classified mixing regimes. Lean flames are stabilized in the current slot burner. The flame front structure topology varies consistently from thin, small curvature at the low level of turbulence and higher equivalence ratio to more wrinkled, larger curvature, but a thicker structure at a higher level of turbulence and lower equivalence ratio.     

On using the modified variational iteration method for solving the nonlinear coupled equations in the mathematical physics

This paper applied the modified variational iteration method to the nonlinear coupled partial differential equations via the generalized nonlinear Hirota Satsuma coupled KdV equations, the nonlinear coupled Kortewge–de Vries KdV equations and the nonlinear shallow water equations together with the initial conditions. The proposed modification is made by introducing Adomian’s polynomials in the correct functional. The suggested algorithm is quite efficient and is practically well suited for use in such problems. The proposed iterative scheme finds the solution without any discritization, liberalization, perturbation, or restrictive assumptions.