A new Azo‐Schiff base ligand L was prepared by reaction of m‐hydroxy benzoic acid with (Schiff base B) of 3‐[2‐(1H–indol‐3‐yl)‐ethylimino]‐1.5‐dimethyl‐2‐phenyl‐2,3‐dihydro‐1H‐pyrazol‐4‐ylamine. This synthesized ligand was used for complexation with different metal ions like Ni(II), Co(II), Pd(II) and Pt(IV) by using a molar ratio of ligand: metal as 1:1. Resulted compounds were characterized by NMR (¹H and ¹³C), UV–vis spectroscopy, TGA, FT‐IR, MS, elemental analysis, magnetic moment and molar conductivity studies. The activation thermodynamic parameters, such as ΔE*, ΔH^*, ΔS^*, ΔG^*and

The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

Computational study of three-dimensional laminar and turbulent flows around electronic chip (heat source) located on a printed circuit board are presented. Computational field involves the solution of elliptic partial differential equations for conservation of mass, momentum, energy, turbulent energy, and its dissipation rate in finite volume form. The k-ε turbulent model was used with the wall function concept near the walls to treat of turbulence effects. The SIMPLE algorithm was selected in this work. The chip is cooled by an external flow of air. The goals of this investigation are to investigate the heat transfer phenomena of electronic chip located in enclosure and how we arrive to optimum level for cooling of this chip. These par

In this paper,we focus on the investigated and studied of transition rate in metal/organic semiconductor interface due to quantum postulate and continuum transition theory. A theoretical  model has been used to estimate  the transition rate cross the interface through estimation many parameters such that ;transition energy  ,driving electronic energy U(eV) ,Potential barrier ,electronic coupling  ,semiconductor volume ,density ,metal work function ,electronic affinity and temperature T. The transition energy  is critical facter of charge transfer through the interfaces of metal organic films device and itscontrol of charge injection and transport cross interface. However,the potential at interfa

         In this study miconazole nitrate was formulated as topically applied emulgel; different formulas were prepared using sodium carboxymethylcellulose (SCMC) and carboxypolymethylene (carbomer 941) as gelling agents. The influence of type of gelling agent and concentration of both oil phase and emulsifying agent on drug release was studied and compared with commercially available miconazole nitrate cream (Mecozalen^®). The results of in vitro release showed that SCMC emulgel bases gave better release than carbomer 941 bases and the release of drug increase from both bases as a function of increasing the concentration of emulisifying agent. The oil phase had retardation effect when

The absorption spectrum for three types of metal ions in different concentrations has been studying experimentally and theoretically. The examination model is by Gaius model in order to find the best fitting curve and the equation controlled with this behavior. The three metal ions are (Copper chloride Cu⁺², Iron chloride Fe^+3, and Cobalt chloride Co⁺²) with different concentrations (10^-4, 10^-5, 10^-6, 10^-7) gm/m³. The spectroscopic study included UV-visible and fluorescence spectrum for all different concentrations sample. The results refer to several peaks that appear from the absorption spectrum in the high concentration of all metal ions solution.

The behavior corrosion inhibition of aluminum alloy (Al6061) in acidic (0.1 M HCl) and saline (3.5% NaCl) solutions was investigated in the absence and the presence of expired diclofenac sodium drug (DSD) as a corrosion inhibitor. The influence of temperature and was studied using electrochemical techniques. In addition, scanning electron microscopy (SEM) was used to study the surface morphology. The results showed that DSD acted as a powerful inhibitor in acidic solutions, while a moderate influence was observed with saline one. Maximum inhibition efficiency was 99.99 and 83.32% in acidic and saline solutions at 150 ppm of DSD, respectively. Corrosion current density that obtained using electrochemical technique was increased with temperat

A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this

A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

            The increase in population resulted in an increase in the consumption of water. The present work investigates the performance of a recycling solar- powered greywater treatment system for the purposes of irrigation, used to reduce the amount of waste grey water and reduce electricity consumption and reduce the costs of constructing large scale water treatment plants. The system consumes about 3814W per hour and provides water treatment about 1.4 m³ per day. The proposed system is designed to    residential, office and governmental buildings application. Tests are conducted in an office building at the Ministry of Science and Technology site in Baghdad. Laboratorial water samples testing analyses are co