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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
Thu Feb 07 2019
Journal Name
Iraqi Journal Of Laser
Creating a Conductive Surface of the PMMA by Laser Cladding with DWCNT and MWCNTS
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This work studied the electrical and thermal surface conductivity enhancement of polymethylmethacrylate (PMMA) clouded by double-walled carbon nanotubes (DWCNTs) and multi-walled carbon nanotube (MWCNTs) by using pulsed Nd:YAG laser. Variable input factors are considered as the laser energy (or the relevant power), pulse duration and pulse repetition rate. Results indicated that the DWCNTs increased the PMMA’s surface electrical conductivity from 10-15 S/m to 0.813×103 S/m while the MWCNTs raised it to 0.14×103 S/m. Hence, the DWCNTs achieved an increase of almost 6 times than that for the MWCNTs. Moreover, the former increased the thermal conductivity of the surface by 8 times and the later by 5 times.

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
Evaluation of Lithium Disilicate Surface Morphology Treated with Er,Cr:YSGG and Fractional CO2 Laser
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Abstract: The use of indirect, all-ceramic restorations has grown in popularity among dentists. Studies have demonstrated that for indirect ceramic restorations to be effective over time, cement and ceramic must be bonded in a stable manner. Chemical, mechanical, and laser irradiation are among the methods used to precondition ceramic surfaces in order to increase bond strength.The objective of the study: This study was performed to investigate the roughness values and surface topography of lithium disilicate glass-ceramic treated with conventional methods and different Er,Cr:YSGG, and fractional CO2 laser conditioning parameters.Material and methods:<

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Publication Date
Thu Dec 06 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Belief about Medications among Sample of Iraqi Patients with Inflammatory Bowel Disease
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 Inflammatory bowel disease includes both Crohn’s disease and ulcerative colitis, is a chronic, progressive relapsing disease of gastrointestinal tract that require long-term treatment or maintenance therapy. Taking patient’s beliefs about the prescribed medication in consideration had been shown to be an important factor that affects compliance of the patient in whom having positive beliefs is a prerequisite for better compliance. The aim of the current study was to investigate and assess beliefs about medicines among a sample of Iraqi patients with inflammatory bowel disease and to determine possible association between these beliefs and some patient-specific factors.

This study is a cross-sectional study carried out o

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Publication Date
Sat Sep 01 2018
Journal Name
Journal Of Global Pharma Technology
Synthesis ,Characterization and Study of Liquid Crystalline Behavior of New Compounds Containing thiazolidin-4-one,1,2,3-triazole and benzimidazol Rings
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All new compounds synthesized by many reactions starting from a product the compounds [I]a,b from reaction of 3-phenylenediamine or 4-phenylenediamine with chloroacetyl chloride, then the compounds [I]a,b reacted with potassium thiocyanate to yield compounds [II]a,b. While the compounds[III]a,b yield from reacted the compounds [I]a,b with sodium azide then the compounds [III]a,b reacted 1,3-dipolar cycloaddition reaction with acrylic acid to give compounds [IV]a,b and the later compounds reacted with phenylene diamine to product benzimidazole compounds [V]a,b . In addition to synthesized acid chloride compounds [VI]a,b by reacted the compounds [IV]a,b with thionyl chloride .Finally reacted the compounds [VI]a,b with different aromatic amine

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Publication Date
Mon Jun 30 2025
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Assess the maturity of source rocks and their oil potential in greater Kirkuk and surrounding area
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   The region of Kirkuk and its surrounding areas, including (Baba, Jambour, Qara Chuq, Qaiyarah, Demir Dagh, Bai Hassan, Taq Taq, Makhul, Gilabat as well as southern Mosul and the cities of Erbil and Sulymania, are known as one of the oldest discovered oil fields in northern Iraq. This area presents a significant opportunity for further organic geochemical analysis to describe maturation zones and estimate economically generated hydrocarbons with particular reference to the Sargelu formation, to enhance hydrocarbons productivity. To assess the potential of these oil fields, it is essential to perform correlation, comparisons, and geochemical analyses of the data collected from exploration wells in the surrounding area. This appro

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
The effectiveness of prediction and clairvoyance and its functions in the inner space
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The research dealt with the effectiveness of prediction and foresight in design as a phenomenon that plays a role in the recipient's engagement with the design, as it shows the interaction between the recipient and the interior space. The designer is keen to diversify his formal vocabulary in a way that secures visual values that call for aesthetic integration, as well as securing mental and kinetic behavioral understanding in the interior space.
As the designer deals with a three-dimensional space that carries many visual scenes, the designer should not leave anything from it without standing on it with study and investigation, and puts the user as a basic goal as he provides interpretive data through prediction and foresight that le

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Using Random Dynamic Programming in Production Planning with Application in the midland Refineries Company
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Abstract

     This research deals with Building A probabilistic Linear programming model  representing, the operation of production in the Middle Refinery Company (Dura, Semawa, Najaif) Considering the demand of each product (Gasoline, Kerosene,Gas Oil, Fuel Oil ).are random variables ,follows certain probability distribution, which are testing by using Statistical programme (Easy fit), thes distribution are found to be Cauchy distribution ,Erlang distribution ,Pareto distribution ,Normal distribution ,and General Extreme value distribution .              &

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Publication Date
Sat Jan 01 2022
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Effect of Thermocycling on Surface Roughness and Shear Bond Strength of Acrylic Soft Liner to the Surface of Thermoplastic Acrylic Treated with Ethyl Acetate
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Objective: To enhance bonding strength between thermoplastic denture base and acrylic soft liner through ethyl acetate surface treatment. Materials and Methods: Modifications of thermoplastic acrylic denture base surface were investigated with SEM. FTIR was used to detect whether there was a chemical bond between thermoplastic acrylic and the organic solvent. A total of 80 samples were prepared and divided into 20 samples for the surface roughness test and 60 samples for the shear bond strength test. Failure type was assessed visually. Results: Shear bond strength and surface roughness values of un treated samples were lower in comparison to surface treated groups; the greatest post thermocycling bond strength value was recorded for the sam

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Publication Date
Sat May 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Evaluation of Volatile Organic Compounds from Broccoli Plants Infested with Myzus persicae and Parasitoids Aphidius colemani Attraction
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Abstract<p>Volatile organic compounds (VOCs) from uninfested and infested broccoli plant samples with green peach aphid <italic>Myzus persicae</italic> were investigated by headspace solid microextraction (HS-SPME) combined with gas chromatography mass spectrometry (GC-MS). Overall, 25 compounds were identified in uninfested and infested broccoli plants. The HS-SPME combined with GC-MS analysis of the volatiles described the differences between the infested and uninfested broccoli plant samples. Based on peak area from the GC-MS analysis, the VOCs from infested broccoli were significantly greater than that from uninfested broccoli, such as D-limonene, Undecane, 3,4-dimethyl-, Heptane, </p> ... Show More
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Publication Date
Thu Dec 26 2019
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
ANALYSIS OF MICROFACIES AND DEPOSITIONAL ENVIRONMENT OF LIMESTONE IN YOSONEGORO AREA, GORONTALO PROVINCE, INDONESIA
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    The research location is the northern part of the Basin of Limboto Lake; the focus of the research is the limestone outcrop with 24 meter thickness in Yosonegoro area. The purpose of the study is to find out facies, standard microfacies and depositional environment on Limboto limestone. The research method carried out consisted of three methods namely the measured section, petrographic analysis and biostratigraphy analysis.

 

The limestone facies in the Yosonegoro area consist of two facies. Then, based on sedimentary structure, composition, color, precipitation texture, terrestrial origin components and the organism content, the two facies can divided into three different microfacies. Paleobathyme

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