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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
Sun Mar 01 2020
Journal Name
Baghdad Science Journal
The Biofilm Inhibitory Potential of Compound Produced from Chlamydomonas reinhardtii Against Pathogenic Microorganisms
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Microalgae present much usefulness for antimicrobial research because of its enormous biodiversity and rapid growth rate. From this study results it is reaveled that Chlamydomonas reinhardtii were isolated from a pond of water in the province of Diwaniyah. The culture supernatants were obtained when extracted with methanol solvent. Antimicrobial activity of extracts was tested for pathogens, and the best inhibition zone obtained was against Candida albicans (32mm), S.aureus (15mm), and to E.coli (9mm). While it showed no effect against both S.epidermidis and Klebsiella spp. Biofilm was formed by all tested isolates with differences in its strength formation. The C. reinhardtii

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Publication Date
Wed Jun 25 2014
Journal Name
Journal Of Petroleum Geology
SEQUENCE STRATIGRAPHIC ANALYSIS OF THE MID‐CRETACEOUS MISHRIF FORMATION, SOUTHERN MESOPOTAMIAN BASIN, IRAQ
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The middle Cenomanian – early Turonian Mishrif Formation, a major carbonate reservoir unit in southern Iraq, was studied using cuttings and core samples and wireline logs (gamma‐ray, density and sonic) from 66 wells at 15 oilfields. Depositional facies ranging from deep marine to tidal flat were recorded. Microfacies interpretations together with wireline log interpretations show that the formation is composed of transgressive and regressive hemicycles. The regressive hemicycles are interpreted to indicate the progradation of rudist lithosomes (highstand systems tract deposits) towards distal basinal locations such as the Kumait, Luhais and Abu Amood oilfield areas. Transgressive hemicycles (transgressive systems tract deposits)

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Publication Date
Fri Nov 01 2019
Journal Name
Indian Journal Of Public Health Research & Development
Prevalence of β-lactam Resistant Klebsiella Pneumoniae Isolates among Clinical Specimensin Baghdad Hospitals
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One hundred forty three of Klebsiellapneumoniae isolates had been collected from some hospitals in Baghdad city. The isolates were taken from different clinical specimens.Antimicrobial susceptibility test was carried out towards fifteen antimicrobial agents by using Vitek2 system with Antimicrobial susceptibility test cards. The results of antibiogram showed that the local isolates were possess highly resistance towards most antimicrobial agents under study. The high resistance wastoAmpicillin while the low resistance was to Imipenem.Two methods were used for detection of Extended Spectrum Beta Lactamases (ESBLs) production; first methods by using of Vitek2 system,thesecondmethods by using of polymerase chain reaction (PCR) technique to dis

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Publication Date
Tue Feb 24 2015
Journal Name
Robotica
Multi-level control of zero-moment point-based humanoid biped robots: a review
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SUMMARY<p>Researchers dream of developing autonomous humanoid robots which behave/walk like a human being. Biped robots, although complex, have the greatest potential for use in human-centred environments such as the home or office. Studying biped robots is also important for understanding human locomotion and improving control strategies for prosthetic and orthotic limbs. Control systems of humans walking in cluttered environments are complex, however, and may involve multiple local controllers and commands from the cerebellum. Although biped robots have been of interest over the last four decades, no unified stability/balance criterion adopted for stabilization of miscellaneous walking/running modes of biped </p> ... Show More
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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Enhanced Photocatalytic Activity of Cu2O/ZnO/GO Nanocomposites on the Methylene Blue Degradation
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This study synthesized nanocomposite photocatalyst materials from a mixture of Cu2O nanoparticles, ZnO nanoparticles, and graphene oxide (GO) through coprecipitation and hydrothermal methods. This study aims to determine the optimum composition of Cu2O/ZnO/GO nanocomposites in degrading methylene blue. The nanocomposite was synthesized in two steps:  1  the synthesis of Cu2O and ZnO nanoparticles through the coprecipitation method and the preparation of GO through the modified Hummer method.  2  The preparation of Cu2O and ZnO nanoparticles mixtures with GO through the hydrothermal method to form Cu2O/ZnO/GO nanocomposites. The adsorption-photocatalysis process of methylene blue

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Publication Date
Mon Sep 04 2023
Journal Name
2023 International Conference On Advanced Mechatronic Systems (icamechs)
Performance Analysis of Finite-Time Generalized Proportional Integral Observer for Uncertain Brunovsky Systems
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This paper proposes a novel finite-time generalized proportional integral observer (FTGPIO) based a sliding mode control (SMC) scheme for the tracking control problem of high order uncertain systems subject to fast time-varying disturbances. For this purpose, the construction of the controller consists of two consecutive steps. First, the novel FTGPIO is designed to observe unmeasurable plant dynamics states and disturbance with its higher time derivatives in finite time rather than infinite time as in the standard GPIO. In the FTGPO estimator, the finite time convergence rate of estimations is well achieved, whereas the convergence rate of estimations by classical GPIO is asymptotic and slow. Secondly, on the basis of the finite and fast e

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Publication Date
Thu Aug 31 2017
Journal Name
Journal Of Engineering
Enhanced Performance of Consensus Wireless Sensor Controlled System via Particle Swarm Optimization Algorithm
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     This paper describes the application of consensus optimization for Wireless Sensor Network (WSN) system. Consensus algorithm is usually conducted within a certain number of iterations for a given graph topology. Nevertheless, the best Number of Iterations (NOI) to reach consensus is varied in accordance with any change in number of nodes or other parameters of . graph topology. As a result, a time consuming trial and error procedure will necessary be applied
to obtain best NOI. The implementation of an intellig ent optimization can effectively help to get the optimal NOI. The performance of the consensus algorithm has considerably been improved by the inclusion of Particle Swarm Optimization (PSO). As a case s

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Publication Date
Wed Dec 18 2019
Journal Name
Baghdad Science Journal
Synthesis, Cytotoxicity, Xanthine Oxidase Inhibition, Antioxidant of New Pyrazolo{3,4 d}Pyrimidine Derivatives
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         Allopurinol derivative were prepared by reacting the (1-chloroacetyl)-2-Hydropyrazolo{3,4-d}pyrimidine-4-oneiwith 5- methoxy- 2-aminoibenzothiazoleiunder certain conditions to obtain new compound  ( N- (2-aminoacetyl (5-methoxy) benzothiazole -2yl) (A4), Reaction of 5-(P-dimethyl amine benzene)-2-amino-1,3,4- oxadiazole in the presence of potassium carbonate anhydrous to yield new  compound (N-(2- aminoacetyl-5-(P-dimethyl amine benzene )-1,3,4-oxadiazoles-2-yl)(A30) and Azo compound (N-(5-(Azo-2-hydroxy-5-amino benzene)-1,3-Diazol-2yl)Allopurinol(A46). The structure of prepared compounds were confirmed by (FT-IR)

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Publication Date
Sat Jun 06 2020
Journal Name
Egyptian Journal Of Chemistry
Treatment of petroleum refinery wastewater by electro-Fenton process using porous graphite electrodes
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Publication Date
Tue Oct 13 2015
Journal Name
Plos Medicine
P2RX7 Purinoceptor: A Therapeutic Target for Ameliorating the Symptoms of Duchenne Muscular Dystrophy
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