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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis of novel n-Substituted phthalimidyl esters and thier applications
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Research has included preparation of three of n Vthal acids Amec Bmentoj high of interaction vehicles Ortometta and bar aminophenol with phthalic anhydride was withdrawn water and ring closure of acids Alvthal AMEC prepared

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of The Mechanical Behavior Of Materials
Numerical modeling of single closed and open-ended pipe pile embedded in dry soil layers under coupled static and dynamic loadings
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Abstract<p>For the design of a deep foundation, piles are presumed to transfer the axial and lateral loads into the ground. However, the effects of the combined loads are generally ignored in engineering practice since there are uncertainties to the precise definition of soil–pile interactions. Hence, for technical discussions of the soil–pile interactions due to dynamic loads, a three-dimensional finite element model was developed to evaluate the soil pile performance based on the 1 g shaking table test. The static loads consisted of 50% of the allowable vertical pile capacity and 50% of the allowable lateral pile capacity. The dynamic loads were taken from the recorded data of the Kobe e</p> ... Show More
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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Dynamic Behavior of Pb(II) and Cr(III) Biosorption onto Dead Anaerobic Biomass in Fixed-Bed Column, Single and Binary Systems
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The biosorption of lead (II) and chromium (III) onto dead anaerobic biomass (DAB) in single and binary systems has been studied using fixed bed adsorber. A general rate multi- component model (GRM) has been utilized to predict the fixed bed breakthrough curves for single and dual- component system. This model considers both external and internal mass transfer resistances as well as axial dispersion with non-liner multi-component isotherm (Langmuir model). The effects of important parameters, such as flow rate, initial concentration and bed height on the behavior of breakthrough curves have been studied. The equilibrium isotherm model parameters such as maximum uptake capacities for lead (II) and chromium (III) were found to be 35.12 and

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Publication Date
Sun Jul 01 2012
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
BLOOD PARASITES OF SOME PASSERIFORM BIRDS IN BAGHDAD AREA, CENTRAL IRAQ
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Examining of passeriform birds collected in Baghdad area revealed presence of seven species of blood parasites belonging to three genera, Haemoproteus, Leucocytozoon, and Plasmodium. Records of microfilariae (larval nematodes) were also indicated. Results showed wide distribution of Plasmodium relictum among passerine hosts.

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Publication Date
Mon Dec 25 2017
Journal Name
Al-khwarizmi Engineering Journal
Prediction of Oxygen Mass Transfer Coefficients in Stirred Bioreactor with Rushton Turbine Impeller for Simulated (Non-Microbial) Medias
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 Abstract

The study of oxygen mass transfer was conducted in a laboratory scale 5 liter stirred bioreactor equipped with one Rushton turbine impeller. The effects of superficial gas velocity, impeller speed, power input and liquid viscosity on the oxygen mass transfer were considered. Air/ water and air/CMC systems were used as a liquid media for this study. The concentration of CMC was ranging from 0.5 to 3 w/v. The experimental results show that volumetric oxygen mass transfer coefficient increases with the increase in the superficial gas velocity and impeller speed and decreases with increasing liquid viscosity. The experimental results of kla were correlated with a mathematical correlation des

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
An Efficient Image Encryption Using a Dynamic, Nonlinear and Secret Diffusion Scheme
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The growing use of tele

This paper presents a new secret diffusion scheme called Round Key Permutation (RKP) based on the nonlinear, dynamic and pseudorandom permutation for encrypting images by block, since images are considered particular data because of their size and their information, which are two-dimensional nature and characterized by high redundancy and strong correlation. Firstly, the permutation table is calculated according to the master key and sub-keys. Secondly, scrambling pixels for each block to be encrypted will be done according the permutation table. Thereafter the AES encryption algorithm is used in the proposed cryptosystem by replacing the linear permutation of ShiftRows step with the nonlinear and secret pe

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antibacterial Activities of Ligand Type N2O4 Schiff base and its Novel Complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.
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The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as m

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Publication Date
Mon Mar 01 2010
Journal Name
Iraqi J Pharm Sci,
Synthesis, Characterization and Antibacterial Activities of Ligand Type N2O4 Schiff base and its Novel Complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions
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The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as magnetic susceptibility measurements. From the above data, the proposed molecular structu

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
Ecology and its spiritual reflections in the design of interior spaces
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We can understand interior design as a series of interconnected human principles and goals formed by science and knowledge to build a human product that reveals or gives meaning to things، and this can be presented through ecology as a system concerned with environmental aspects and as part of interior design، seeking to achieve aesthetic and functional values، in an interactive form between spaces The interior and its occupants are within an environmental balance full of life، and the ecological interior design attaches great importance to the embodiment of spiritual aspects in the internal environment، in addition to emphasizing the importance of protecting the environment and preserving resources through saving in its use and usi

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
The role of digital communication and display in interior design processes
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In light of the intellectual and technological progress within the current developments of time, as well as the emergence of digital tools and means of display and communication, which had a major role in the shifts of the time of globalization in various commercial and economic fields, as well as areas of transferring the design image and its stages of development to customers and the convergence of views between the customer and the interior designer, which are the most important pillars of the design process As a whole, and accordingly, there is an urgent need for a process of intellectual balance between them through digital tools from the technical side and through social media from the intellectual side. Customer comments via socia

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