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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 Nov 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Emissions Investigating of Carbon Dioxide Generated by the Iraqi Cement Industry
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Abstract<p>The most used material in the world after water is concrete, which depends mainly on its manufacture of cement leading to the emission of carbon dioxide (CO<sub>2</sub>), flying dust, and other greenhouse gasses (GHGs) resulting in pollution of the atmosphere. The emission of CO<sub>2</sub> from cement production is approximately 5% of the global anthropogenic CO<sub>2</sub>. This research focuses on investigating the amount of CO<sub>2</sub> emission from the Iraqi General Cement Company plants includes the cement factories of Kirkuk, Al-Qa’em, Fallujah, and Kubaisa, using the GHGs Protocol Measures Program (specifically cement based-method).</p> ... Show More
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Publication Date
Wed Sep 18 2024
Journal Name
Karbala International Journal Of Modern Science
Synthesis of ZnO: ZrO2 Nanocomposites Using Green Method for Medical Applications
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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Detection of Suicidal Ideation on Twitter using Machine Learning & Ensemble Approaches
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Suicidal ideation is one of the most severe mental health issues faced by people all over the world. There are various risk factors involved that can lead to suicide. The most common & critical risk factors among them are depression, anxiety, social isolation and hopelessness. Early detection of these risk factors can help in preventing or reducing the number of suicides. Online social networking platforms like Twitter, Redditt and Facebook are becoming a new way for the people to express themselves freely without worrying about social stigma. This paper presents a methodology and experimentation using social media as a tool to analyse the suicidal ideation in a better way, thus helping in preventing the chances of being the victim o

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Publication Date
Mon Apr 01 2019
Journal Name
2019 4th Scientific International Conference Najaf (sicn)
Pneumatic Control System of Automatic Production Line Using SCADA Implement PLC
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Publication Date
Mon Jul 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
On Estimation of the Stress – Strength Reliability Based on Lomax Distribution
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Abstract<p>The present paper concerns with the problem of estimating the reliability system in the stress – strength model under the consideration non identical and independent of stress and strength and follows Lomax Distribution. Various shrinkage estimation methods were employed in this context depend on Maximum likelihood, Moment Method and shrinkage weight factors based on Monte Carlo Simulation. Comparisons among the suggested estimation methods have been made using the mean absolute percentage error criteria depend on MATLAB program.</p>
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Publication Date
Thu Sep 30 2021
Journal Name
Natural Volatiles And Essential Oils
Zerumbone induces growth inhibition of Burkitt’s lymphoma cell line via apoptosis
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Zerumbone (ZER), a natural compound has been extracted from Zingiber zerumbet with known pharmacological activities. The aim was to determine the anti-human Burkitt’s lymphoma (Raji) cell effect of ZER. The 3-(4,5-dimethylthiazol-2-yl)-2,5,-diphenyltetrazolium bromide (MTT) assay was used to determine cytotoxic effect while the Annexin-V-fluorescein isothiocyanate/propidium iodide-PI flow cytometric assays was used to determine apoptotic effect of ZER on the human Burkitt’s lymphoma (Raji) cell (ATCC CCL-86) cell line. The expressions of Bax, Bcl-2, and c-Myc genes were determined via real-time PCR. ZER suppressed the proliferation of Raji cells with a 48 h IC50 value of 5.1 μg/mL. Treated Raji cells also underwen

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Publication Date
Tue Oct 30 2018
Journal Name
Journal Of Engineering
Active Vibration Control of Cantilever Beam by Using Optimal LQR Controller
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Many of mechanical systems are exposed to undesired vibrations, so designing an active vibration control (AVC) system is important in engineering decisions to reduce this vibration. Smart structure technology is used for vibration reduction. Therefore, the cantilever beam is embedded by a piezoelectric (PZT) as an actuator. The optimal LQR controller is designed that reduce the vibration of the smart beam by using a PZT element.  

In this study the main part is to change the length of the aluminum cantilever beam, so keep the control gains, the excitation, the actuation voltage, and mechanical properties of the aluminum beam for each length of the smart cantilever beam and observe the behavior and effec

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Publication Date
Thu Sep 01 2016
Journal Name
Journal Of Engineering
Response of Laced Reinforced Concrete One Way Slab to Repeated Loading
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Test results of nine reinforced concrete one way slab with and without lacing reinforcement are reported. The tests were designed to study the effect of the lacing reinforcement on the flexural response of one way slabs. The test parameters were considered is the lacing steel ratios of (0, 0.0025, 0.0045, and 0.0065), flexural steel ratios of (0.0025, 0.0045, and 0.0065) and span to the effective depth ratios of (11, 13, and 16). Two specimens had no lacing reinforcement and the remaining seven specimens had the lacing reinforcement. Four point bending test were carried out, one of the specimens was tested under the static load applied gradually up to failure and the other specimens were tested under repeated load (5 cyc

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
Catalytic Cracking of Furfural Extract-40 over Ni/HY-Zeolite Catalyst
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Modifying of HY/Zeolite is by loading nickel for applying catalyst in thermal catalytic cracking of furfural extract-40 from the lubricating base oil unit. The study involved the characterizing of HY-zeolite and promoted catalyst with nickel by X-ray diffraction analysis, Scanning electron microscopy (SEM), BET (Brunauer, Emmett, and Teller), and infrared ray analyses FTIR. The catalytic thermal cracking tubular reactor with a fixed bed with two type catalysts; HY/zeolite and Ni HY/zeolite, individually at a temperature of 580oC with LHSV 5h-1 was investigated. The results indicated that increase the conversion of catalytic cracking of furfural extract-40 also increases the yield of useful petroleum

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Excision of Soft Tissue Oral Lesions by 810 nm Diode Laser
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The present study was conducted on 20 patients suffering from different types of lesion like
pyogenic granuloma, peripheral giant cell granuloma, mucoceles, pregnancy tumour, Fordyce's granules
and irritating fibroma.The cases were selected from outpatient clinic of the Al Kydhemya Teaching
Hospital. Patients were treated by diode laser (810±20 nm) at the affected areas of the oral cavity with
continuous contact focused mode until excision of the lesion with coagulation of the oozing area after
excision. Patients were followed up after 2 days, 7 days and 2 weeks to assess healing process and any
post operative complication. Some of undiagnosed lesion sent for histopathological examination. No
serious complications w

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