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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 Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Physicochemical Factors Affected the Partial Purified Lipase Activity of Acinetobacter baumannii "local isolates"
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Microbial lipases today occupy a place of prominence among biocatalysts owing to their ability to catalyze awide variety of reactions in aqueous and non- aqueous media, A.baumannii were isolated from different clinical specimens from hospitalized patients from Baghdad hospitals and were detected by biochemical tests and API20E system. The percentage of isolation was (16.6%), A. baumannii is an increasingly multidrug – resistant (MDR), it showed high level of resistant to Ceftriaxon, Colistin, Piperacillin, Co-trimoxazol, Tertracycline, Carbenicillin, Amoxicillin, Penicillin G, Gentamicin and Ceftazidim , wherease the isolates were highly sensitive to Imipenem, Ciprofloxacin, Meropenem, Amikacin, and Cefotaxime.

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Publication Date
Sat Jul 30 2022
Journal Name
Gsc Biological And Pharmaceutical Sciences
Review of the freshwater snail Melanoides tuberculata (O. F. Müller, 1774) (Gastropoda, Thiaridae)
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Melanoides tuberculata (O. F. Müller, 1774), a freshwater snail native to eastern Mediterranean, eastern Africa, southeast Asia, southern Asia, India, and Malaysia, it is an effective invader and is now nearly globally distributed. This snail has been studied with interest because of its rapidly distributed, and because of being can serve as compatible intermediate host for many of trematodes in the world. We have summarized information from many articles in order to highlight the most important aspects of this invader snail life.

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Publication Date
Thu Sep 10 2020
Journal Name
Diyala Journal Of Engineering Sciences
Finite Element Analysis of Seepage for Hemrin Earth Dam Using Geo-Studio Software
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Finite Element Approach is employed in this research work to solve the governing differential equations related to seepage via its foundation's dam structure. The primary focus for this reason is the discretization of domain into finite elements through the placement of imaginary nodal points and the discretization of governing equations into an equation system; An equation for each nodal point or part, and unknown variables are solved. The SEEP / W software (program) is a sub-program of the Geo-Studio software, which is used by porous soil media to compensate for the problems of seepage. To achieve the research goals, a study was carried out on Hemrin dam, which located in the Diyala River 100 km northeast of Baghdad, Iraq. Thus, o

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Publication Date
Wed Mar 15 2023
Journal Name
Bionatura
Cytotoxic potential activity of quercetin derivatives on MCF-7 breast cancer cell line
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Many previous investigations have found quercetin to be a powerful antioxidant and antitumor flavonoid, but its poor bioavailability has limited its use. This current study investigated the effects of two newly synthesized Quercetin Schiff bases containing 2-amino thiadiazole-5-thiol (Q1), and its benzyl derivatives (Q2) on MCF-7 human breast cancer cells. Cell viability and apoptosis were assessed to determine the toxic effects of Q1 and Q2. Cytotoxicity valuation showed that both compounds inhibited MCF-7 cell growth, and lactate dehydrogenase (LDH) activity increased in a dose-dependent aspect compared to the control group. Comet assay results observed that Q1 and Q2 induce more serious DNA damage than the control (untreated cell

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Publication Date
Tue Sep 04 2018
Journal Name
Al-khwarizmi Engineering Journal
Studying the Mechanical Properties of Denture Base Materials Fabricated from Polymer Composite Materials
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In this research, the effect of adding two different types of reinforcing particles was investigated, which included: nano-zirconia (nano-ZrO2) particles and micro-lignin particles that were added with different volume fractions of 0.5%, 1%, 1.5% and 2% on the mechanical properties of polymer composite materials. They were prepared in this research, as a complete prosthesis and partial denture base materials was prepared, by using cold cure poly methyl methacrylate (PMMA) resin matrix. The composite specimens in this research consist of two groups according to the types of reinforced particles, were prepared by using casting methods, type (Hand Lay-Up) method. The first group consists of PMMA resin reinforced by (nano-ZrO

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Publication Date
Sun May 10 2015
Journal Name
Al-academy
Performing processors of view between impressionism & superrealism (A comparative analysis): فريد خالد علوان
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Addressed the problem of the research is marked: (Performing processors for the time between Impressionism and superrealism) the concept of time and how to submit artwork. The search came in four sections: general framework for research and identified the research problem and the need for him. With an indication of the importance of his presence. Then determine the research objectives of (detection processors performing to the concept of time in works of art in each of Impressionism and superrealism. And a comparison between them to reveal similarities and differences), followed by the establishment of boundaries Find three (objectivity, the temporal and spatial) were then determine the terms related to the title. Then provide the theore

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Publication Date
Sun Sep 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Electrodepositing of Multi-Layer Ni-Ag Coated by Copper Nanoparticles for Solar Absorber
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In this work, the effect of the addition of bright nickel plating and silver carried out by the electroplating method has been studied, on the coating of copper nanoparticles on the copper base metal via the process of thermal evaporation. The improvement of the solar absorber using CuNP in combination with the bright nickel and silver was obtained to be better than copper nanoparticles individually. A bright nickel enhanced the absorbed thermal stability. Also, other optical properties, absorptions, and emissivity slightly decreased from (93% to 87%), while the existence of silver had a slight impact on absorption of about (86.50%). On the other hand, thermal conductivity was evaluated using hot disk analyzer. The results showed a good

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Publication Date
Fri Jul 01 2022
Journal Name
International Journal Of Nonlinear Analysis And Applications
Survey on distributed denial of service attack detection using deep learning: A review
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Distributed Denial of Service (DDoS) attacks on Web-based services have grown in both number and sophistication with the rise of advanced wireless technology and modern computing paradigms. Detecting these attacks in the sea of communication packets is very important. There were a lot of DDoS attacks that were directed at the network and transport layers at first. During the past few years, attackers have changed their strategies to try to get into the application layer. The application layer attacks could be more harmful and stealthier because the attack traffic and the normal traffic flows cannot be told apart. Distributed attacks are hard to fight because they can affect real computing resources as well as network bandwidth. DDoS attacks

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Publication Date
Wed Sep 01 2010
Journal Name
Al-khwarizmi Engineering Journal
The Stress Distribution on the Zygapophyseal Joint of Lumbar Vertebra by ANSYS Program
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Zygapophyseal joints (or facet joints), are a plane synovial joint which located between the articular facet processes of the vertebral arch which is freely guided movable joints. Ten dried vertebrae were used for the lumbar region and taking (L4) as a sample to reveal stress pathways across the joints by using ANSYS program under different loading conditions which used Finite Elements Analysis model. Results obtained from the ANSYS program are important in understanding the boundary conditions for load analysis and the points of stress concentration which explained from the anatomical point of view and linked to muscle and ligament attachments. This model used as a computational tool to joint biomechanics and to prosthetic im

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Publication Date
Fri Mar 31 2017
Journal Name
Al-khwarizmi Engineering Journal
Antibacterial Activity of Electrospun Silver Nitrate /Nylon 6 Polymeric Nanofiber Water Filtration Mats
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Bacterial water pollution is a genuine general wellbeing concern since it causes various maladies. Antimicrobial nanofibers can be integrated by incorporating nanobiocides, for example, silver nanoparticles into nanofibers. Nylon 6 was dissolved in formic acid at a concentration of (25 wt. %) and tough antibacterial (AgNO3/Nylon) nanofibers were produced utilizing electrospinning system. Polymer solution was tested before accomplishing electrospinning process to acquire its surface tension, electric conductivity and viscosity, where every one of those parameters increased relatively with increasing concentration of (AgNO3) additions. SEM and EDX spectra were utilized to focus on the morphology, surface elemental mem

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