Author Correction to: In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR,molecular docking,and molecular dynamics simulations

Structural Chemistry - The authors regret that the Acknowledgments of the original version of this article was incorrect.     

Autotandem Catalysis: Inexpensive and Green Access to Functionalized Ketones by Intermolecular Iron-Catalyzed Amidoalkynylation/Hydration Cascade Reaction via N-Acyliminium Ion Chemistry

Iron-based catalysts were applied in cascade-type reactions for the synthesis of different carbonyl compounds. The reactions proceeded by a new iron-catalyzed cascade of alkynylation/hydration by using both the σ- and π-Lewis acid properties of iron salts. The alkynylation reactions of several endo and exocyclic acetoxylactams were achieved with three different catalysts including FeCl₃ ⋅ 6H₂O, FeCl₃, and Fe(OTf)₃ showing the efficiency of σ-Lewis acidity of iron (III) salts in catalyzing the alkynylation reaction. We also demonstrated that the reaction sequence could be shortened by the direct use of hydroxylactams, leading to an environmentally friendly protocol, avoiding the need to perform unnecessary lengthy steps. A combination of the hard/soft iron Lewis acid properties was then used to implement an unprecedented tandem intermolecular alkynylation/intramolecular hydration sequence allowing expedient access to a new carbonyl structures from trivial materials.     

Conjugated β-Cyclodextrin Enhances the Affinity of Folic Acid towards FRα: Molecular Dynamics Study

Drug targeting is a progressive area of research with folate receptor alpha (FRα) receiving significant attention as a biological marker in cancer drug delivery. The binding affinity of folic acid (FA) to the FRα active site provides a basis for recognition of FRα. In this study, FA was conjugated to beta-cyclodextrin (βCD) and subjected to in silico analysis (molecular docking and molecular dynamics (MD) simulation (100 ns)) to investigate the affinity and stability for the conjugated system compared to unconjugated and apo systems (ligand free). Docking studies revealed that the conjugated FA bound into the active site of FRα with a docking score (free binding energy < −15 kcal/mol), with a similar binding pose to that of unconjugated FA. Subsequent analyses from molecular dynamics (MD) simulations, root mean square deviation (RMSD), root mean square fluctuation (RMSF), and radius of gyration (Rg) demonstrated that FA and FA–βCDs created more dynamically stable systems with FRα than the apo-FRα system. All systems reached equilibrium with stable RMSD values ranging from 1.9–2.4 Å and the average residual fluctuation values of the FRα backbone atoms for all residues (except for terminal residues ARG8, THR9, THR214, and LEU215) were less than 2.1 Å with a consistent Rg value of around 16.8 Å throughout the MD simulation time (0–100 ns). The conjugation with βCD improved the stability and decreased the mobility of all the residues (except residues 149–151) compared to FA–FRα and apo-FRα systems. Further analysis of H-bonds, binding free energy (MM-PBSA), and per residue decomposition energy revealed that besides APS81, residues HIS20, TRP102, HIS135, TRP138, TRP140, and TRP171 were shown to have more favourable energy contributions in the holo systems than in the apo-FRα system, and these residues might have a direct role in increasing the stability of holo systems.     

The Blood Flow of Prandtl Fluid Through a Tapered Stenosed Arteries in Permeable Walls with Magnetic Field

This Communication deals with the blood flow of Prandtl fluid through a tapered stenosed arteries having permeable walls.The governing equations of two-dimensional Prandtl fluid model are modelled in cylindrical coordinates.The highly nonlinear equations are simplified with the help of non-dimensional variables under the assumption of mild stenosis.The solution of reduced nonlinear equation subject to boundary condition of porous walls having the effects of Darcy's number and slip parameter are computed analytically with the help of perturbation method.Effects of emerging parameters such as impedance A,slip parameter a,stenosis height 6,magnetic parameter and stress component Srz on velocity are illustrated graphically.The streamlines have also been presented to discuss the trapping bolus discipline.     

Cylindrical and Spherical Electron-Acoustic Shock Waves in Electron-Positron-Ion Plasmas with Nonextensive Electrons and Positrons

Electron-acoustic shock waves (EASWs) in an unmagnetized four-component plasma (containing hot electrons and positrons following the q-nonextensive distribution, cold mobile viscous electron fluid, and immobile positive ions) are studied in nonplanar (cylindrical and spherical) geometry. With the help of the reductive perturbation method, the modified Burgers equation is derived. Analytically, the effects of nonplanar geometry, nonextensivity, relative number density and temperature ratios, and cold electron kinematic viscosity on the basic properties (viz. amplitude, width, speed, etc.) of EASWs are discussed. It is examined that the EASWs in nonplanar geometry significantly differ from those in planar geometry. The results of this investigation can be helpful in understanding the nonlinear features of EASWs in various astrophysical plasmas.     

Roles of Superthermal Electrons and Adiabatic Heavy Ions on Heavy-Ion-Acoustic Solitary and Shock Waves in a Multi-Component Plasma

Heavy-ion-acoustic (HIA) waves in an unmagnetized collisionless plasma system comprising superthermal electrons, Boltzmann distributed light ions, and adiabatic positively charged inertial heavy ions have been investigated both numerically and analytically. The well-known reductive perturbation method has been used to derive the Korteweg-de Vries (K-dV) and Burgers (BG) equations. The parametric regimes for the existence of both the positive and negative solitary and shock waves have been obtained. The effects of adiabaticity of heavy ions and superthermality of electrons, which are found to notably modify the fundamental features (viz. polarity, amplitude, phase speed, etc.) of HIA solitary and shock waves, are precisely studied. The results of our theoretical investigation can be applicable to understand the characteristics and basic nonlinear structures of HIA waves both in space and laboratory plasma situations.     

Control of iron nanoparticle size by manipulating PEG–ethanol colloidal solutions and spin-coating parameters for the growth of single-walled carbon nanotubes

Iron catalyst nanoparticles were prepared on silicon wafers by spin-coating colloidal solutions containing iron nitrate, polyethylene glycol (PEG) and absolute ethanol. The effects of various spin-coating conditions were investigated. The findings showed that the size of the iron particles was governed by the composition of the colloidal solution used and that a high angular speed was responsible for the formation of a thin colloidal film. The effect of angular acceleration on the size and distribution of the iron particles were found to be insignificant. It was observed that a longer spin-coating duration provoked the agglomeration of iron particles, leading to the formation of large particles. We also showed that single-walled carbon nanotubes could be grown from the smallest iron catalyst nanoparticles after the chemical vapor deposition of methane.     

Constant heat flux solution for mixed convection boundary layer viscoelastic fluid

The mixed convection boundary layer of a viscoelastic fluid past a circular cylinder with constant heat flux is discussed. The boundary layer equations are an order higher than those for the Newtonian (viscous) fluid and the adherence boundary conditions are insufficient to determine the solution of these equations completely. The governing non-similar partial differential equations are transformed into dimensionless forms and then solved numerically using the Keller-box method by augmenting an extra boundary condition at infinity. Numerical results obtained in the form of velocity distributions and temperature profiles are presented for a range of values of the dimensionless viscoelastic fluid parameter. It is found that for some values of the viscoelastic parameter and some negative values of the mixed convection parameter (opposing flow) the momentum boundary layer separates from the cylinder. Heating the cylinder delays separation and can, if the cylinder is warm enough, suppress the separation completely. Similar to the case of a Newtonian fluid, cooling the cylinder brings the separation point nearer to the lower stagnation point.     

Effects of lateral loads and constraints on buckling of cracked thin plates under compressive edge loads

Critical buckling load is important in investigation of behaviors of thin plates or shells. The presence of cracks in these structures can affects their safety factor with respect to the common modes of failure such as buckling. Some analytical solutions were obtained for un-cracked plates with different boundary conditions. Their numerical results have good agreement with these solutions. In this paper, we also studied the effects of lateral loads and constraints on the critical buckling load of cracked plates under axial compression, experimentally and numerically. Effects of length and orientation of cracks are investigated in presence of the lateral loads. Finally, tests data are compared with the results of numerical calculations.