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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
Fri Mar 01 2024
Journal Name
Results In Engineering
Experimental and analytical study of the energy and exergy performance for different evaporative pads in hot and dry climate
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In this work, effects of using different evaporative cooling pads (ECPs) on the energetic and exergetic efficiency of a direct evaporative air cooler (DEAC) have been theoretically and experimentally investigated. Three types of ECPs were used, i.e., honeycomb cellulose cooler pad (HCCP), shading-cloth cooler pad (SCCP), and aspen wood wool cooler pad (AWWCP). For SCCP and AWWCP, a 3-cm pad thickness was used, while for the HCCP, three different values of pad thickness were used, i.e., 3, 5, and 7 cm. Tests were carried out using air velocities of 8, 14, and 19 m/s, measured at the DEAC outlet. Engineering equation solver (EES) used for performing the required calculations of the various parameters affecting the thermal performance of the D

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Publication Date
Fri Mar 31 2017
Journal Name
Journal Of Engineering
Cultivation of Chlorella Vulgaris Using Airlift Photobioreactor Sparged with 5%CO 2 -Air as a Biofixing Process
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The present paper addresses cultivation of Chlorella vulgaris microalgae using airlift photobioreactor that sparged with 5% CO 2 /air. The experimental data were compared with that obtained from bioreactor aerated with air and unsparged bioreactor. The results showed that the concentration of biomass is 0.36 g l -1  in sparged bioreactor with CO2/air, while, the concentration of biomass reached to 0.069 g l -1  in the unsparged bioreactor. They showed also that aerated  ioreactor.with CO2/air gives more biomass production even the bioreactor was aerated with air. This study proved that application of sparging system for  ultivation of Chlorella vulgaris microalgae using either CO2/air mixture or air has a significant

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Publication Date
Wed Aug 10 2022
Journal Name
International Journal Of Biomaterials
Use of Eggshells as Bone Grafts around Commercially Pure Titanium Implant Screws Coated with Nano Calcium Sulfate
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Background. Implant insertion in regions with poor bone quantity, such as the posterior maxilla, is potentially associated with an increased rate of implant failure. Calcium sulfate can be used as the coating material for commercially pure titanium (CpTi) and as the bone graft material around implants when bound to eggshell powder to enhance the bone quality and quantity of bone defect regions. This study performed a torque removal test to evaluate the effectiveness of eggshell powder as a bone substitute for filling bone defects around CpTi-coated implants coated with nanocrystalline calcium sulfate. Materials and Methods. Eighty screw implant designs were used in the tibiae of 20 white New Zealand rabbits. A total of uncoated 20 s

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Publication Date
Fri Mar 25 2022
Journal Name
Asian Journal Of Biochemistry, Genetics And Molecular Biology
Evaluation of the Simple Sequence Repeats to Work as a Phase Variation with the Neisseria meningitidis Genome
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Background: The most crucial mechanism of genetic variation in N. meningitidis is the slipped strand mispairing, this mechanism generates Phase variation using simple sequence repeat (SSR) and is commonly used by the N. meningitidis to escape the immune system despite its function in eradicating the pathogenic and commensal bacteria. Some of simple sequence repeats (SSRs) that located within the genome works as phase variation while other SSRs have no role in generating phase variation mechanisms. Therefore, Aim: the main goal of the current in silico study was to detect the probability of SSR to enroll with phase variation for the entire N. meningitidis genome. Methods: Different criteria were used to judge SSR as

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Publication Date
Mon Nov 05 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Bacteriological and Chemical Study on the Effect of Lead in Blood and Saliva of Workers at Batteries Industry in Baghdad
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Objectives: The study aims at:
1- Measuring the level of lead in workers’ saliva and blood in the factory.
2- Studying the correlation between the saliva lead level and the infection that caused by microorganisms, isolation and
identification.
3-Studying the influence of high blood lead level on the total white blood cells.
Methodology: This study has been conducted for the period from March 15th, 2010 to May, 20th
, 2010. A total of (60)
saliva and blood samples were collected from workers in batteries industry factory in Baghdad and another (20) samples
were collected as a control group. Lead level had been measured in blood and saliva samples, then microorganisms were
isolated the from the saliva samples.

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Publication Date
Wed Jan 01 2020
Journal Name
Systematic Reviews In Pharmacy
Anti-Oxidoreductive stress Effects of Iraqi Olea Europaea L. Leaves extract against low double doses of alloxan induced diabetes mellitus in rats
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Olive leaves extract is famous for its antioxidant and protective effects. In this study, the aqueous extract of Iraqi Olea europaea L. Leaves was investigated for its anti-diabetic effects against low double doses of alloxan induced Diabetes Mellitus in rats. Low double doses (75 mg\Kg body weight) of alloxan were injected intraperitoneally at day 1&29 of the experimental period in rats, whereas an aqueous extract of Iraqi Olea europaea L. Leaves was added continuously to their drinking water. Serum malondialdehyde concentration, total oxidative stress and oxidative stress index as oxidoreductive stress biomarker, activities of certain antioxidoreductive stress enzymes (glutathione peroxidase, super oxide dismutase and catalase) and concen

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Publication Date
Wed Jan 01 2020
Journal Name
Systematic Reviews In Pharmacy
Anti-Oxidoreductive stress Effects of Iraqi Olea Europaea L. Leaves Extract against Low Double Doses of Alloxan Induced Diabetes Mellitus in Rats
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Olive leaves extract is famous for its antioxidant and protective effects. In this study, the aqueous extract of Iraqi Olea europaea L. Leaves was investigated for its anti-diabetic effects against low double doses of alloxan induced Diabetes Mellitus in rats. Low double doses (75 mgKg body weight) of alloxan were injected intraperitoneally at day 1&29 of the experimental period in rats, whereas an aqueous extract of Iraqi Olea europaea L. Leaves was added continuously to their drinking water. Serum malondialdehyde concentration, total oxidative stress and oxidative stress index as oxidoreductive stress biomarker, activities of certain anti-oxidoreductive stress enzymes (glutathione peroxidase, super oxide dismutase and catalase) and concen

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Publication Date
Fri Nov 29 2019
Journal Name
Iraqi Journal Of Physics
Estimating sugar concentration in human blood serum using Surface Plasmon Resonance (SPR) –based optical fiber sensor
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Surface Plasmon Resonance (SPR)-based plastic optical fiber sensor for estimating the concentration and refractive index of sugar in human blood serum. The sensor is fabricated by a small part (10mm) of optical fiber in the middle is embedded in a resin block and then the polishing process is done, after that it is deposited with about (40nm) thickness of gold metal. The blood serum is placed on gold coated core of an Optical grade plastic optical fiber of 980 µm core diameter.

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Publication Date
Tue Dec 07 2021
Design and numerical verification of a polarization-independent grating coupler using a double-layer approach for visible wavelengths applications
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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Engineering
Prediction of Raw Water Turbidity at the Intakes of the Water Treatment Plants along Tigris River in Baghdad, Iraq using Frequency Analysis
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Different frequency distributions models were fitted to the monthly data of raw water Turbidity at water treatment plants (WTPs) along Tigris River in Baghdad. Eight water treatment plants in Baghdad were selected, with raw water turbidity data for the period (2008-2014). The frequency distribution models used in this study are the Normal, Log-normal, Weibull, Exponential and two parameters Gamma type. The Kolmogorov-Smirnov test was used to evaluate the goodness of fit. The data for years (2008-2011) were used for building the models. The best fitted distributions were Log-Normal (LN) for Al-Karkh, Al-Wathbah, Al-Qadisiya, Al- Dawrah and, Al-Rashid WTPs. Gamma distribution fitted well for East Tigris and Al-Karamah WTPs. As for Al-

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