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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
Tue Apr 30 2024
Journal Name
Modern Sport
The effect of Core exercises in improving the strength and flexibility of the spine for injured women with herniated discs in the vertebrae (L4, L5)
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يعد العلاج الحركي من الوسائل العلاجية التأهيلية من الوسائل المهمة الامنة  لأنها تؤمن على حياة الانسان بكافة شؤونه وتعد التمرينات التأهيلية اسلوبا فعالاً وطبيعياً لا تعرض المريض الى مضاعفات على وظائف الجسم الاخرى لأنها خالية من اي دواء كيمياوي ضار ، كما استخدمت تقنيات حديثة في العلاج الطبيعي بشكل واسع معد حسب اسس علمية منها تمرينات (Core)  التي تساعد في تخفيف الالام بالانزلاق الغضروفي للفقرة الرابعة والخا

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Publication Date
Thu Apr 15 2010
Journal Name
International Journal Of Poultry Science
Effect of Dietary Supplementation with Different Oils on Productive and Reproductive Performance of Quail
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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
The dynamical behavior of AIDS and HCV infection model with two modes of transmission
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The aim of this paper is to describe an epidemic model when two SI-Type of diseases are transmitted vertically as well as horizontally through one population. The population contains two subclasses: susceptible and infectious, while the infectious are divided into three subgroups: Those infected by AIDS disease, HCV disease, and by both diseases. A nonlinear mathematical model for AIDS and HCV diseases is Suggested and analyzed. Both local and global stability for each feasible equilibrium point are determined theoretically by using the stability theory of differential equations, Routh-Hurwitz and Gershgorin theorem. Moreover, the numerical simulation was carried out on the model parameters in order to determine their impact on the disease

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Evaluation of Stability of Cefamandol and Ceftazidime with Clavulanic Acid Against Extended Spectrum ?- Lactamase
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The aim of this study is to evaluate in-vitro activity of Cefamandol (Cfm) and Ceftazidime (Cfz), in combination with Clavulanic acid (CA) against ten complicated multiresistant uropathogenic E.coli .One hundred clinical strains were isolated from patients with chronic urinary tract infections (UTIs), these isolates were identified by the Api identification systems. The antimicrobial susceptibility tests were determined by Kirby-Bauer method, all of them were sensitive to Imipenem (Imp). Ten strains were chosen for the present study, they were resistant to Ampicillin (Amp), Amoxicillin (Amo), Carbenicillin (Cb), Ticarcillin (Tic), Azlocillin (Azl), Amoxicillin\ Potassium Clavulanate {Augmentin(Amc)}, (Amo\CA), Ticarcillin\ Potas

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Publication Date
Mon Jan 01 2018
Journal Name
International Journal Of Agricultural And Statistical Sciences
Response of growth and yield of zea maize for foliar spraying with humic acid
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Publication Date
Wed Dec 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of Impact and Transverse Strength of Denture Bases Repaired with Nano Reinforced Resin
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Background: Failure of resin bases were a major disadvantage recorded in the constructed dentures. Reinforcements of the repair joint with nano fillers represent an attempt to enhance the strength and durability. The purpose of the research was to estimate the influence of nano fillers reinforcement with (ZrO2 and Al2O3) on impact and transverse strength of denture bases repaired with either cold or hot processing acrylic resin. Materials and methods: A hundred and forty (140) samples were processed with hot cured resin and organized in subgroups depending on the repair materials and condition (without repair (control), repair with hot cure, cold cure, hot and cold cure reinforced with either (5% Zr2O or 0.5% Al2O3). The samples in these

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Synthesis of Multifunctional Polymers Based on Tert-Butyl Acrylamide/Octyl Acrylate as Lubricant Additives and Adsorbents for Copper Ion from Aqueous Solution
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Two homopolymeric and three copolymeric additives for base oil were synthesized using octyl acrylate (OA) and tert-butyl acrylamide (TBA) monomers. The two additives named P1 and P2 are the homopolymers of TBA and OA, respectively, whereas copolymeric additives named Co1, Co2, and Co3 were synthesized by varying the ratios of TBA:OA as 1:3, 3:1 and 1:1, respectively. The prepared polymers were characterized by Fourier Transform Infrared (FTIR). Based on the solubility of synthesized polymers in base oil and reactivity ratios of TBA/OA copolymer (0.222, 0.434) calculated by Fineman-Ross method, P2, Co1, Co2 and Co3 were selected to evaluate their performance as pour point depressant (PPD), viscosity improver (VII), and anticorrosion addit

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Publication Date
Wed May 19 2010
Journal Name
Journal Of College Of Science, University Of Babylon
H-Point Standard Addition Method for Simultaneous Determination of Cimetidine and Erythromycin Ethylsuccinate Drugs Using Bromothymol Blue as a Chromogenic Complexing Agent
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The H-Point Standard Addition Method (H-PSAM) has been applied for spectrophotometric simultaneous determination of Cimetidine and Erythromycin ethylsuccinate using Bromothymol Blue (BTB) as a chromogenic complexing agent in a buffer solution at pH 5.5.

Publication Date
Thu Mar 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
New Schiff Base Derived From Folic Acid and 3Aminoacetophenone and its Metal Complexes with Some Transition Metals and Evaluation of Their Biological Activity
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The ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1, 4-dihydropteridin-6-yl) methyl) amino) benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (AA),(FT-IR),(UV-Vis), TLC, ES mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn (II), Co (II), Ni (II), Cu (II), Cr (III) and Cd (II) metal ions and (2-aminophenol),(metal: derivative ligand: 2-aminophenol) to give a series of new mixed complexes in the general formula:-K3 [M2 (HL)(HA) 2],(where M= Mn (II) and Cd

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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
A study of the Effect of Diesel Oil Contamination with Glycol on the Performance of a Diesel Engine
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Abstract<p>The performance of a diesel engine was tested with diesel oil contaminated with glycol at the engineering workshop/Department of Agricultural Machines and Equipment / College of the Agricultural Engineering Sciences at the University of Baghdad. To investigate the impact of different concentrations of glycol on the performance of a diesel engine, an experimental water-cooled four-stroke motor was utilized, with oil containing 0, 100, and 200 parts per million (ppm). Specific fuel consumption, thermal efficiency, friction power, and exhaust gas temperature were examined as performance indicators. To compare the significance of the treatments, the study employed a full randomization des</p> ... Show More
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