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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
Wed Jan 01 2020
Journal Name
Indian Journal Of Forensic Medicine And Toxicology
Color stability of different aesthetic resin composite materials: A digital image analysis
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Publication Date
Fri Nov 29 2019
Journal Name
Iraqi Journal Of Physics
Band Gap Characterization of Thermally Treated Hybrid Blend ZnPc/CdS Thin Films
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Spin coating technique used to prepare ZnPc, CdS and ZnPc/CdS blend thin films, these films annealed at 423K for 1h, 2h and 3h. Optical behavior of these films were examined using UV-Vis. and PL. The absorption spectrum of ZnPc shows a decreasing in absorption with the increase of annealing time while CdS spectrum give a clearly absorption peak at~510 nm. Energy gap of ZnPc increases from 1.41 to 1.52 eV by increasing the annealing time. Eg of CdS decrease by increasing annealing time, from 2.3 eV to 2.2 eV. The intensities of the peaks obtained from PL spectra were strongly dependent on annealing time and confirmed the results obtained from UV-Vis. D.C. conductivity measurement showed that all the thin films have two differen

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Publication Date
Mon Nov 01 2010
Journal Name
Journal Of Systems And Software
Development of Java based RFID application programmable interface for heterogeneous RFID system
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Publication Date
Fri Dec 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Phylogenetic Relationship of Iraqi Vespa orientalis Linnaeus 1771 Wasps Using Mitochondrial CO1
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Abstract<p>Oriental wasps are scavengers, and they have also represented an enormous issue for beekeepers, they destroy beehives and reduce the flight of bees. In addition, the sting of hornets may cause medical problems, which differ according to the response of the individuals, including severe sensitivity, swelling, and slight pain. This study provides the first molecular phylogeny of the oriental wasp <italic>Vespa orientalis</italic> L. in Iraq. Mitochondrial DNAs of the 547bp fragment cytochrome oxidase subunit 1 (CO1) area were sequenced and analyzed from 10 wasp specimens collected in the north, middle, and south of Iraq. The CO1 gene found in the Iraqi isolates was used to cre</p> ... Show More
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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
Numerical Solution of Mixed Volterra – Fredholm Integral Equation Using the Collocation Method
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Volterra Fredholm integral equations (VFIEs) have a massive interest from researchers recently. The current study suggests a collocation method for the mixed Volterra - Fredholm integral equations (MVFIEs)."A point interpolation collocation method is considered by combining the radial and polynomial basis functions using collocation points". The main purpose of the radial and polynomial basis functions is to overcome the singularity that could associate with the collocation methods. The obtained interpolation function passes through all Scattered Point in a domain and therefore, the Delta function property is the shape of the functions. The exact solution of selective solutions was compared with the results obtained

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Publication Date
Tue Sep 09 2014
Journal Name
Iosr Journal Of Mathematics (iosr-jm)
An Efficient Shrinkage Estimator for the Parameters of Simple Linear Regression Model
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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Optical properties of TiO2 thin films prepared by reactive d.c. magnetron sputtering
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TiO2 thin films were deposited by reactive d.c magnetron sputtering method on a glass substrate with various ratio of gas flow (Oxygen /Argon) (50/50, 100/50 and 150/50) at substrate temperature 573K. It can be observe that the optical energy gap of TiO2 thin films dependent on the ratio of gas flow (oxygen/argon), it varies between (3.45eV-3.57eV) also it is seen that the optical constants (α, n, K, εr and εi ) has been varied with the change of the ratio of gas flow (Oxygen /Argon).

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
Vibration Analysis of Cross-Ply Plates Under Initial Stress Using Refined Theory
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Natural frequency under initial stresses for simply supported cross-ply composite laminated plates (E glass- fiber) are obtained using Refind theory (RPT). This theory accounts for parabolic distribution of the transverse shear strain through the plate thickness and satisfies the zero traction boundary conditions on the surfaces of the plate without using shear correction factors. The governing equations for Eigen value problem under initial stress are derived using Hamilton’s principle and solved using Navier solution for simply supported cross-ply symmetric and antisymmetric laminated plates. The effect of many design factors such as modulus ratio, thickness ratio and number of laminates on the Natural frequency and buckling stresses

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Publication Date
Tue Mar 01 2022
Journal Name
Journal Of Engineering
Performance Evaluation the Turbidity Removal Efficiency of AL-Muthana Water Treatment Plant
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Turbidity is a visual property of water that expresses the amount of suspended substances in the water. Its presence in quantities more significant than the permissible limit makes the water undrinkable and reduces the effectiveness of disinfectants in treating pathogens. On this basis, turbidity is used as a basic indicator for measuring water quality. This study aims to evaluate the removal efficiency of AL- Muthanna WTP. Water turbidity was used as a basic parameter in the evaluation, using performance improvement evaluation and data from previous years (2016 to 2020). The average raw water turbidity was 26.7 NTU, with a minimum of 14 NTU, with a maximum of 48 NTU. Water turbidity value for 95% of settling daily readi

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Publication Date
Thu May 14 2015
Journal Name
International Journal Of Computer Applications
Performance Evaluation of Zigbee Routing Protocol under Various Conditions using OPNET Modeler
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Zigbee, which has the standard IEEE 802.15.4. It is advisable method to build wireless personal area network (WPAN) which demands a low power consumption that can be produced by Zigbee technique. Our paper gives measuring efficiency of Zigbee involving the Physical Layer (PL) and Media Access Control (MAC) sub-layer , which allow a simple interaction between the sensors. We model and simulate two different scenarios, in the first one, we tested the topological characteristics and performance of the IEEE802.15.4 standard in terms of throughput, node to node delay and figure of routers for three network layouts (Star, Mesh and Cluster Tree) using OPNET simulator. The second scenario investigates the self-healing feature on a mesh

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