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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
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Studying the Effect of Different Separating Medium on the Roughness of the tissue surface of Acrylic Denture Base (In Vitro Study)
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Objective: In order to evaluate the effect of different typed of Separating Medium on the roughness of the fitted
tissue surface of acrylic denture base.
Methodology: Chosen three types of separating medium (Group A Tin foil), (Group B Detery Isolant),(Group C
Cold Mould Seal),used 30 samples of hot cure acrylic resin ,10 samples for each group, after complete curing of
these samples , Profilometer device was used to measure the surface roughness of each sample in all groups.
Results: Using One Way ANOVA Test and LSD test, the results were highly significant in differences among all
groups. Although (Group A) showing lest roughness, (Group B) showing a satisfactory result of roughness, While
(Group C) Showing the hig

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Publication Date
Mon Apr 01 2019
Journal Name
Iraqi Journal Of Biotechnology
The Promising Anti-Tumor Impact of Newcastle Disease Virus Expressing IL-2 and P53 Genes in Many Cancer Cell Lines In vitro
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Abstract: Recombinant Newcastle disease virus (rNDV) has shown an anticancer effect in preclinical studies, but has never been tested in a lung cancer models. In this study we explored the anticancer activity of genetically modified NDV expressing IL-2-P53 (rClone30–IL-2-P53) in lung cancer model. We have cloned IL-2 and P53 genes and inserted them in the viral genome of New Castle Disease Virus to create a genetically modified rNDV- IL-2-P53 virus and tested the anti-tumor activity of the new virus in vitro on different types of cancer cell lines by MTT assay. TheIL-2 and P53 gene were successfully cloned and inserted into the viral genome by using a Mlu I and Sfi I endonucleases, viral vector was constructed correctly and successf

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Publication Date
Sat Jun 01 2019
Journal Name
Collegian
Medication adherence and predictive factors in patients with cardiovascular disease: A comparison study between Australia and Iraq
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Publication Date
Thu Feb 13 2025
Journal Name
Technology In Agronomy
Challenges and innovations in potato harvester design: the role of artificial intelligence in improving crop sorting
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As population growth increases the demand for crops increases and their quality improves, and it becomes necessary to find innovative and modern solutions to enhance production. In this context, artificial intelligence plays a pivotal role in developing new technologies to improve crop sorting and increase agricultural yields. The present review discusses the main differences between manual and mechanical potato harvesting, explaining the advantages and disadvantages of each method. Manual harvesting is highlighted as a traditional method that allows for greater precision in handling the crop, but it requires more time and effort. In contrast, mechanical harvesting provides greater efficiency and speed in the process, but it may damage some

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Publication Date
Sat Apr 30 2022
Journal Name
Biomedical Research And Therapy
Association between anti-collagen type II autoantibodies and the acute rheumatoid arthritis phenotype in a cohort of rheumatoid arthritis patients
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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Revealed of A novel Allele in Wasit – Iraqi Population
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The developments in forensic DNA technology have led us to perform this study in Iraqi population as reference database of autosomal Short Tandem Repeat (aSTR) DNA markers . A total of 120 unrelated individuals from Wasit province were analyzed at 15 STR DNA markers. Allele frequencies of DNA typing loci included in the AmpFlSTR1 IdentifilerTM PCR Amplification Kit panel from Applied Biosystems (D3S1358, vWA, FGA, D8S1179, D21S11, D18S51, D5S818, D13S317, D7S820, TH01, TPOX, CSF1PO, D19S433, D2S1338, D16S539) and several forensic efficiency statistical parameters were estimated from all the sample. the combined Matching Probability (CMP) using the 15 STR genetic loci in Iraqi population was estimated at 1 in 2.08286E-18 and the Combined

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Publication Date
Thu Jan 29 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Analysis of inflammatory cells in osseointegration of CpTi implant radiated by low level laser therapy
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Background: Dental implants provide a unique treatment modality for the replacement of a lost dentition .This is accomplished by the insertion of relatively an inert material (a biomaterial) into the soft and hard tissue of the jaws, there by providing support and retention for dental prostheses. Low level laser therapy (LLLT) is an effective tool used to prompt bone repair and remodeling, this has referred to the biostimulation effect of LLLT. The Aim of this study was to evaluate the effects of inflammatory cells on osseointegration of CpTi implant irradiated by low level laser. Materials and Methods: thirty two adult New Zealand white rabbits, received titanium implants were inserted in the tibia. The right side is considered as experime

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Publication Date
Sat Jan 01 2022
Journal Name
Geotechnical Engineering And Sustainable Construction
Dynamic Response of Slender Reinforced Concrete Columns Strengthened by Using CFRP and Circularization Subjected to Seismic Excitation
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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
The Difficulties which Face Public Basic School Principals in Jarash Governorate in Editing Formal Letters and Correspondence and Means of Dealing With These Problems as Perceived by Them
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This study aimed at identity baying the difficulties which face public basic school
principals in jar ash governorate in editing formal letters and correspondence and means of
debating with these problems to collect data the researchers developed a question air were
established the population of the study which represents its sample consisted of 129 principals
65 males and 64 females
The results of the study revealed that the principals face difficulties in office and file
management in preparing plans and reports and writing formal letters and answering them
saved recommendations were presented among which were organizing training sessions and
workshops to train the principals on how to dead with there problems.<

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