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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
Sat Dec 13 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of surface treatments and thermocycling on shear bond strength of various artificial teeth with different denture base materials
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Background: Separation and deboning of artificial teeth from denture bases present a major clinical and labortory problem which affect both the patient and the dentist. The optimal bond strength of artificial teeth with denture base reinforced with nanofillers and flexible denture bases and the effect of thermo cycling should be evaluated. This study was conducted to evaluate and compare the shear bond strength of artificial teeth (acrylic and porcelain) with denture bases reinforced by 5% Zirconium oxide nanofillers and flexible bases under the effect of different surface treatments and thermo cycling and comparing the results with conventional water bath cured denture bases. Material and methods: Two types of artificial teeth; acrylic and

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Publication Date
Fri Jun 23 2023
Journal Name
Communications In Mathematical Biology And Neuroscience
The dynamic of an eco-epidemiological model involving fear and hunting cooperation
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In the present paper, an eco-epidemiological model consisting of diseased prey consumed by a predator with fear cost, and hunting cooperation property is formulated and studied. It is assumed that the predator doesn’t distinguish between the healthy prey and sick prey and hence it consumed both. The solution’s properties such as existence, uniqueness, positivity, and bounded are discussed. The existence and stability conditions of all possible equilibrium points are studied. The persistence requirements of the proposed system are established. The bifurcation analysis near the non-hyperbolic equilibrium points is investigated. Numerically, some simulations are carried out to validate the main findings and obtain the critical values of th

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Publication Date
Wed Jan 01 2020
Journal Name
Ieee Access
Modified Elman Spike Neural Network for Identification and Control of Dynamic System
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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
Cam Dynamic Synthesis
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The paper presents an original method to make the geometric synthesis of the rotary cam and translated tappet with roll. Classical method uses to the geometric synthesis and the reduced tappet velocity, and in this mode the geometric classic method become a geometric and kinematic synthesis method. The new geometric synthesis method uses just the geometric parameters (without velocities), but one utilizes and a condition to realize at the tapped the velocities predicted by the tapped movement laws imposed by the cam profile. Then, it makes the dynamic analyze for the imposed cam profile, and one modify the cam profile geometric parameters to determine a good dynamic response (functionality). In this mode it realizes the dynamic synthesis

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Publication Date
Mon Jul 24 2023
Journal Name
Pollution Research
THERMODYNAMIC AND KINETIC STUDY OF ADSORPTION OF THE AZO DYE FROM AQUEOUS SOLUTION ON THE SURFACE OF IRAQI FLINT
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EM International

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Publication Date
Tue Jan 29 2019
Journal Name
Journal Of The College Of Education For Women
The political image of Kurds and ideological representation in the Arab novel in Iraq
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The novels that we have addressed in the research, Including those with the ideological and political ideology, It's carry a negative image for the Kurds without any attempt to understand, empathy and the separation between politics and the people, The novels were deformation of the image, Like tongue of the former authority which speaks their ideas, Such as (Freedom heads bagged, Happy sorrows Tuesdays for Jassim Alrassif, and Under the dogs skies for Salah Salah). The rest of novels (Life is a moment for Salam Ibrahim, The country night for Jassim Halawi, The rib for Hameed Aleqabi). These are novels contained a scene carries a negative image among many other social images, some positive, and can be described as neutral novels. We can

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Publication Date
Thu May 31 2012
Journal Name
Al-khwarizmi Engineering Journal
Channel Estimation and Prediction Based Adaptive Wireless Communication Systems
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Wireless channels are typically much more noisy than wired links and subjected to fading due to multipath  propagation which result in ISI and hence high error rate. Adaptive modulation is a powerful technique to improve the tradeoff between spectral efficiency and Bit Error Rate (BER). In order to adjust the transmission rate, channel state information (CSI) is required at the transmitter side.

In this paper the performance enhancement of using linear prediction along with channel estimation to track the channel variations and adaptive modulation were examined. The simulation results shows that the channel estimation is sufficient for low Doppler frequency shifts (<30 Hz), while channel prediction is much more suited at

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Publication Date
Sat Dec 13 2025
Journal Name
Research Journal Of Pharmacy And Technology
Ex vivo study of anti-leishmanial activity of artemisinin against Leishmania tropica amastigote
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Leishmania parasites are the causative agent of leishmaniasis. Many studies are inspecting chemical drugs, including the use of miltefosine and amphotericin B, but curative values may be limited for these drugs with side effects due to the chemical origin, therefore, investigating less toxic therapies is essential. The aim of this study was to investigate the effectiveness of artemisinin on Iraqi strain of Leishmania tropica, by experimental macrophage ex vivo infection of amastigotes into mouse macrophage cell-line RAW264.7. Different concentrations (100, 200, 300, 400, 500)μM of artemisinin (ART) were screened to examine the susceptibility of L. tropica amastigotes to invade macrophage cell line along three times of follow up (24, 48 and

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Publication Date
Wed Sep 16 2020
Journal Name
Research Journal Of Pharmacy And Technology
Ex vivo study of anti-leishmanial activity of artemisinin against Leishmania tropica amastigote
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Leishmania parasites are the causative agent of leishmaniasis. Many studies are inspecting chemical drugs, including the use of miltefosine and amphotericin B, but curative values may be limited for these drugs with side effects due to the chemical origin, therefore, investigating less toxic therapies is essential. The aim of this study was to investigate the effectiveness of artemisinin on Iraqi strain of Leishmania tropica, by experimental macrophage ex vivo infection of amastigotes into mouse macrophage cell-line RAW264.7. Different concentrations (100, 200, 300, 400, 500)μM of artemisinin (ART) were screened to examine the susceptibility of L. tropica amastigotes to invade macrophage cell line along three times of follow up (24, 48 and

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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Field Study of Novel Storage Tank of Solar Water Heating System
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In this paper thermo-hydrodynamic characteristics were investigated experimentally for a new type shell-helical coiled tube heat exchanger used as a storage tank of closed loop solar water heater system. Triple concentric helical coils were made of copper tubes of (12.5mm OD and 10mm ID) with coils diameter of (207, 152.2, 97mm) for outer, middle and inner coils respectively. The experiments were carried out during a clear sky days of (March and April 2012). The parameters studied in this work are: history of average temperature of shell side of the storage tank, collector heat gain, heat rejected from coils to shell side of the storage tank, collector efficiency, thermal effectiveness of the heat exchanger (storage tank), and pressure d

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