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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 Dec 13 2022
Journal Name
Lecture Notes In Networks And Systems
Design and FPGA Implementation of Matrix Multiplier Using DEMUX-RCA-Based Vedic Multiplier
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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
A Comparative Study of the Photostabilization of Polyvinyl Chloride with Nano and Micro Nickel Oxide
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NiO nanoparticle synthesis by chemical method and characterized by XRD with crystal size 11.72
nm and grain size 13 nm from FESEM image also NiO micro used ,two NiO as an additive to evaluate the
possibility of producing photodegradable polymers, the practical application of solid-phase photocatalytic
degradation of polyvinyl chloride (PVC- NiO composite films) was investigated. PVC has a negative impact
on the environment since its polymer degrades slowly, yet it has a wide range of industrial applications and
the amount used shows no evidence of diminishing use. Thus, a synthesis of modified PVC- NiO micro and
nano has been studied with 0, 50, 100, 150, 200, 250, and 300 (hours) as irradiation time a

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Publication Date
Thu Jun 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Antibacterial and cytotoxic effect of a novel biological Nano-silver fluoride synthesized from moringa oleifera leaf extract
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Background: A great dental and biomedical interest had been paid to silver nanoparticles because of their antimicrobial activity. Objective: To evaluate the antimicrobial and cytotoxic activity of a newly developed Nano-silver fluoride that was synthesized from moringa oleifera leaf extract against S. mutants.  Material and method: The green synthesis method was used to prepare Nano-silver fluoride from moringa oleifera leaf extract. The minimum inhibitory concentration and the minimum bactericidal concentration were evaluated using brain heart infusion plates, while the cytotoxicity was evaluated by the hemolytic activity. Results: Nano-silver fluoride had a bactericidal and bacteriostatic effect (MIC was 60 ppm and MBC was 120 pp

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Preparation and Evaluation of PolyVinyl Alcohol Derivative as Antimicrobial and Antifungal Agents
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Polyvinal alcohol was Cynoethylated , complex compound with Iodin in presence of Cu++ ions were preparated and their ultra violet (U.V) and infra red( IR) spectra were investigated. The prepared derivative and complexes were evaluated as antibacterial and antifungal agents following the standard dilution method. MIC(minimum inhibitory concentration) for each polymer using ten types of gram + ve and gram _ ve bacteria were determinated in addition to three types of fungi. The results obtainded showed that MIC, s were around 0.0011 × 103 molar for different polymetric derivatives tried.

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Publication Date
Wed Jan 01 2020
Journal Name
Biochemical & Cellular Archives
CORRELATION STUDY BETWEEN METHIONINE SYNTHASE, CYSTATHIONINE B SYNTHASE WITH CLASSIC PARAMETERS AFTER TREATED WITH JANUVIA IN IRAQI DIABETIC PATIENT'S TYPE 2 AND COMPLICATION.
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This study was aimed to examined effect of Januvia treatment on methionine synthases Meth and cystathionine B- synthase (CBS) in Iraqi patients type2 without treated and another group who taken Januvia treated in addition to diabetic patients with complication without treated with Januvia Also, to found the relationship between these parameters with BMI, FBS, HbA1C and Insulin levels. Firstly, the blood sampling date for this research between December and February 2019 - 2020. Blood sampling was withdrawn from 8:00 to 10:00 in the case of fasting of all substances . five milliliters of venous blood were collected by means of an antecubital venipuncture divided into two parts, one of which (2ml) was put in a tube containing anticoagulant fac

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Publication Date
Thu Oct 20 2022
Journal Name
Iraqi Journal Of Industrial Research
Study of the Effect of Epipremnum Aureum Extracts and Tribulus Terrestris L. as a Natural Alternative for the use of Industrial Antioxidants
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In this study, two types of local plants were chosen, the first is the plant golden pothos Epipremnum aureum and the second is the Iraqi Sheikh's chin plant Tribulus terrestris L, for the purpose of making a comparison between them in terms of their possession of chemical groups with antioxidant activity in order to use them as a natural alternative to using antioxidants Industrial that cause negative effects on human health, the samples were prepared using the method of water and alcohol extraction (ethanol 70%) for both plants. It revealed the presence of a number of chemical groups (tannins, carbohydrates, phenols, flavonoids, alkaloids) for both plants, the aqueous and alcoholic extracts. Coumarins are only found in the sheikh's chin pl

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Publication Date
Sat Sep 01 2018
Journal Name
Case Studies In Thermal Engineering
An investigation of dynamic behavior of the cylindrical shells under thermal effect
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Publication Date
Sat Aug 01 2015
Journal Name
2015 37th Annual International Conference Of The Ieee Engineering In Medicine And Biology Society (embc)
Influence of multiple dynamic factors on the performance of myoelectric pattern recognition
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Publication Date
Mon May 02 2022
Journal Name
Journal Of Research In Medical And Dental Science
Compression study of Irisin, Vitamin D and Kidney Function Parameters Between Iraqi Fracture Patients with and Without DM2 and Healthy Control
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Compression study of Irisin, Vitamin D and Kidney Function Parameters Between Iraqi Fracture Patients with and Without DM2 and Healthy Control, Omar Yousif Majnun*, Altaie AF

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Publication Date
Wed Feb 16 2022
Journal Name
Journal Of Economics And Administrative Sciences
Solving Resource Allocation Model by Using Dynamic Optimization Technique for Al-Raji Group Companies for Soft Drinks and Juices
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In this paper, the problem of resource allocation at Al-Raji Company for soft drinks and juices was studied. The company produces several types of tasks to produce juices and soft drinks, which need machines to accomplish these tasks, as it has 6 machines that want to allocate to 4 different tasks to accomplish these tasks. The machines assigned to each task are subject to failure, as these machines are repaired to participate again in the production process. From past records of the company, the probability of failure machines at each task was calculated depending on company data information. Also, the time required for each machine to complete each task was recorded. The aim of this paper is to determine the minimum expected ti

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