Insights into the binding mechanism of 2,5-substituted 4-pyrone derivatives as therapeutic agents for fused dimeric interactions: A computational study using QTAIM,dynamics and docking simulations of protein–ligand complexes

The study is focused on examining 2,5-Substituted 4-Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV-Visible data was investigated and compared with the calculated energy and oscillator strength using the TD-DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein-ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities.     

An analytical and numerical study of peristaltic transport of a Johnson-Segalman fluid in an endoscope

In the present study, we discuss the peristaltic flow of a Johnson-Segalman fluid in an endoscope. Perturbation, homotopy, and numerical solutions are found for the non-linear differential equation. The comparative study is also made to check the validity of the solutions. The expressions for pressure rise frictional forces, pressure gradient, and stream lines are presented to interpret the behavior of various physical quantities of the Johnson-Segalman fluid.     

Effect of ring substitution on synthesis of benzimidazolium salts and their silver(I) complexes: characterization,electrochemical studies and evaluation of anticancer potential

Transition Metal Chemistry - A series of bidendate 5,6-dimethyl benzimidazolium-based N-heterocyclic carbene (NHC) proligands and their silver complexes were synthesized. The synthetic approaches...     

Impact of laser produced X-rays on the surface of gold

In the paper an attempt has been made to use the laser-induced plasma as an X-ray source for the growth of nanostructures on the surface of gold. For this purpose, an Nd:YAG laser operated at second harmonics (λ = 532 nm, E = 400 mJ) is used to produce plasma from analytical grade 5N pure Al, Cu and W targets. An analytical grade (5N pure) gold substrate was irradiated by X-rays generated from Al, Cu and W plasma under the vacuum ∼10⁻⁴ Torr. The surface was analyzed by two techniques, XRD and AFM. The aberrations in the XRD peaks show that there are significant structural changes in the exposed gold, in terms of decreased reflection intensities, increased dislocation line density, changes in the d-spacing and disturbance in the periodicity of the planes. AFM used to explore the topography of the irradiated gold reveals that regardless of the source, nm sized hillocks have been produced on the gold surface. The roughness of the surface has increased due to the growth of these hillocks.     

Total Fragmentation Cross Section of 158A GeV Lead Projectiles in Cu Target

Total fragmentation cross section for the reaction 158A Pb ions ＋ Cu target is measured using the most sensitive track detector CR-39. Measured values are compared with calculations. Exposures of target-detector stack with 158A P5 projectiles are made at CERN-SPS beam facility. Results of calibration of CR-39 detector in a charge region （63 ≤ Z ≤ 83） are also reported, which can be used for high energy particle identification using CR-39 and in determination of partial charge changing cross sections. The charge resolution δz achieved by this technique is about 0.2e. A systematic dependence of total fragmentation cross section on target properties is revealed and the corresponding results are presented.     

Microvascular blood flow with heat transfer in a wavy channel having electroosmotic effects

The present paper addresses microvascular blood flow with heat and mass transfer in complex wavy microchannel modulated by electroosmosis. Investigation is carried out with joule heating and chemical reaction effects. Further, viscous dissipation is also considered. Using Debye–Huckel, lubrication theory, and long wavelength approximations, analytical solutions of dimensionless boundary value problems are obtained. The impacts of different parameters are examined for temperature and concentration profile. Furthermore, nature of pressure rise is also investigated to analyze the pumping characteristics. Important results of flow phenomena are explored by means of graphs.     

Boundary Layer Flow over a Curved Surface Imbedded in Porous Medium

This research is made to visualize the boundary layer flow by a curved stretching sheet embedded in porous medium. The geometry is bended(curved), therefore the curvilinear coordinates are used to model the present problem.Fluid is electrically conducting with the presence of uniform magnetic field. The governing non-linear partial differential equation reduces to non-linear ordinary differential equations by using the dimensionless suitable transformations. The numerical solutions are obtained by using the method bvp4c from MATLAB. The effects of curvature parameter, nondimensional magnetic parameter, and porosity parameter on the velocity field and skin friction coefficient are examined.The skin friction profile enhances with enhancing the values of porosity and magnetic parameter. Comparison of the present results with the existing results in the literature for the flat surface is also given.     

Structure elucidation,DNA binding,DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene)thiosemicarbazide

Compound 3 {(E)-1-(2-fluorobenzylidene)thiosemicarbazide} – a new Schiff base of thiosemicarbazide has been synthesized, characterized and reported for crystal structure. Planer side chain in the crystal structure was observed co-planer with aromatic ring plane and molecules were connected into centrosymmetric dimmers via intermolecular hydrogen bonding. DFT geometry optimization and the relevant quantum parameters indicated unstable and reactive nature of compound 3. Experimental and theoretical findings for DNA binding by UV–visible, cyclic voltammetry and molecular docking studies showed consistency in kinetic (K_b) and thermodynamic (ΔG) parameters and that compound 3 significantly interacted with DNA via intercalation. Viscometric analysis further comprehended intercalation as possible binding mode of the compound with DNA and non-denaturing of DNA in the presence of 10% aqueous DMSO. Docked parameters further assured the drug like characteristics of the investigated compound as fit in Lipinski’s criteria. Dose dependant cytotoxic activity of compound 3 against human Huh-7 cell line indicated its anti-cancer potential at 100?µg/ml concentration.