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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 Aug 01 2015
Journal Name
Journal Of Engineering
Stability and Dynamic Analysis of Laminated Composite Plates
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Buckling and free vibration analysis of laminated rectangular plates with uniform and non uniform distributed in-plane compressive loadings along two opposite edges is performed using the Ritz method. Classical laminated plate theory is adopted. The static component of the applied in- plane loading are assumed to vary according to uniform, parabolic or linear distributions. Initially, the plate membrane problem is solved using the Ritz method; subsequently, using Hamilton’s variational principle, linear homogeneous algebraic equations in terms of unknown are generated, the set of linear algebraic equations can be solved as an Eigen-value problem. Buckling loads for laminated plates with different combinations of bounda

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Publication Date
Thu Nov 16 2023
Journal Name
Journal Of Chemical Health Risks
Synthesis, Characterization and Study the Biological Activity of Some New Heterocyclic Compounds Derived from Terephthalic Acid
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The organic compound imidazole has the chemical formula C3N2H4. Numerous significant biological compounds contain imidazole. The amino acid histidine is the most prevalent. The substituted imidazole derivatives have great potential for treating a variety of systemic fungi infections. Thiourea is an organosulfur compound with the formula SC(NH2)2. It is a reagent in organic synthesis. In this paper, some new imidazole and thiourea derivatives are synthesized, characterized, and studied for their biological activity. These new compounds were synthesized from the starting material terephthalic acid, which was transformed to corresponding ester [I] by the refluxing of diacid with methanol in the presence of H2SO4 as a catalyst, compound [I] con

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Publication Date
Sun Sep 25 2022
Journal Name
Hiv Nursing
BIOSYNTHESIS OF SILVER / SILVER CHLORIDE NANOPARTICLES BY IRAQI PROPOLIS AND STUDY THE ANTI – BACTERIAL ACTIVITY
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Sliver / Sliver chloride is as old used from human but the sliver / sliver chloride nanoparticles have only recently been recogenized. They have used in medicin and agiculture. In the present study have been investigation the effecte biosynthesis Sliver / Sliver chloride nanoparticles as antibacterial by demonstrated that Ag / AgCl NPs arrest the growth of many bacterial: S.typhimurium, k. pneumonia. S. aureus, L.monocytogenes, B. Anthracis, E. coli, C. frundi, S. Pneumonia, P. Aeruginosa. The elements compestion and crystallization panal of biosynthesized nanoparticles were chracterazated by FTIR, XRD and SEM. From XRD, It is confirmed the synthesized nanoparticles contain Sliver / Sliver chloride elements. Synthesized Ag / AgCl NPs showed

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Publication Date
Sat Dec 31 2022
Journal Name
International Journal Of Intelligent Engineering And Systems
Dynamic Virtual Network Embedding with Latency Constraint in Flex-Grid Optical Networks
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Publication Date
Thu Dec 09 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Study The Anti-Asthmatic Activity of Guggulsterone In Ovalbumin-Induced Asthma In Rat
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Asthma is a chronic in?ammatory respiratory disease associated with the changes of asthmatic airway structural that result from interact remodeling and in?ammatory processes lead to obstruction of airway. Guggulsterone (GS) is a bioactive compound and plant steroid present in  guggul gum of Commiphora wightii, which has anti-inflammatory and antioxidant activities. This study designed to investigate of anti-inflammatory activity of gugglsterone in improvement of asthma. Forty eight healthy albino male rats divided to six groups, Group I: Control group (distal water), Group II: Positive control group (distal water) with sensitization, Group III: Guggulsterone (25 mg/kg/day) with sens

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Publication Date
Sun Aug 01 2021
Journal Name
Journal Of Composites For Construction
Prediction of Concrete Cover Separation in Reinforced Concrete Beams Strengthened with FRP
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Publication Date
Sun Aug 01 2021
Journal Name
Journal Of Composites For Construction
Prediction of Concrete Cover Separation in Reinforced Concrete Beams Strengthened with FRP
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Publication Date
Thu Jan 22 2015
Journal Name
مجلة التربية الاساسية
Synthesis and Characterization of Some New Heterocyclic Compounds Via Unsaturated Ketone with Evaluating of Their biological Activity
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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
Active design and its principles in industrial product design
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 The problem of the research came through the following question (what is the effectiveness of active design in contemporary industrial products), and it emphasized the importance of research to make society with its members in a positive state of activity, and what can help the industrial product design to achieve this, but the goal of the study is (determining the characteristics and principles of design Active and its effectiveness in the industrial product), and the study was determined by industrial products related to daily, recreational and sports activity, The researcher relied on a form to determine the axes of analysis for the sample models, in order to reach the results of the research, the most important of which are: Realiz

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Publication Date
Sun Sep 06 2009
Journal Name
Baghdad Science Journal
Biological and chemical Study to evaluate the types of water used for drinking in the Al-youssiffiyah area and its effect on public health
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Election study included four sites for the waters in area of Youssifiyah south of Baghdad (river water, tank water, liquefactions water, and water filtrate and seethed and purifier by alum and chloride), the samples were collected during the month of June in 2007. Temperature, electrical conductivity and acidity are measured. Also , the concentration of chloride , sulphate , carbonate , nitrate , sodium , calcium , magnesium , hard total and total dissolved substances are determined , as well as heavy metals assess environmental risk (such as Cu, Pb, Zn, Fe). It was also a study of bacterial totals included both total Bacteria (TB) and Total Coliform Bacteria (TC) and Fecal Coliform (FC) and Fecal Streptococci (FS). The stu

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