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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
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
EXTENSION OF HIGH REFLECTANCE BAND WIDTH FOR FAR INFRARED SPECTRAL REGION : (1)
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Extension of bandwidth for high reflectance zone for the spectral region (8-14pm) was studied adapting the concept of contiguous and overlapping high reflectance stacks. Computations was carried out using the modified characteristic matrix theory restricted to near-normal incidence of light on dielectric , homogenous and isotropic symmetrical stack. Certain precautions must be taken in the choice of stacks to avoid deep —reflectance minima from developing within the extended high reflectance region. Results illustrate that the techniques of extending the high reflectance regions are applicable not only to mirrors , but also to short-and long-edge filter and to narrow band pass filters.

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Antagonistic of trichoderma species against some plant pathogenic soil fungi on carnation
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Adhrt all fungal biological control ability Tdhadah less than 2 repel Alaftran Almamradan showed leaky mushroom Biological control is thermally laboratories and different concentrations of 5, 10 and 20% inhibition in the growth of fungus colonies amounted to 3.8 cm and 3.1 and 2.4 respectively in comparison with control 9 cm

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Publication Date
Mon Jan 01 2024
Journal Name
Aip Conference Proceedings
Investigating the quality of open street map roads data inside Baghdad city
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Publication Date
Sat Sep 02 2017
Journal Name
International Journal Of Science And Research (ijsr)
Experimental Investigation on Rheological Characterization of ecovio® F Film C2203biopolymer Melts
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Publication Date
Wed Jan 30 2019
Journal Name
Journal Of The College Of Education For Women
The Minister Historian, The Granadian Ibnul Khateeb, The Sheikh of Granada scientists
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1- The Granadian, Lisan Ad-Din Ibn ul Khateeb, was a brilliant thinker and a great writer who filled Andalus and Morocco with literature and poetry and his genius emerged in different knowledge fields.
2- He was one of Andalus famous people, as he was a first class physician and philosopher, a great historian, a farsighted politician and had a strong cognition.
3- Ibnul Khateeb proved that his age, that he lived in, was a sophisticated in which arts, literatures and sciences thrived.
4- Ibnul Khateeb dedicated his life for the service of Granada Kingdom and that was clear in his writings, both prose and poetry.
5- Ibnul Khateeb witnessed a group of great Andalus scientists and writers, firstly the thinker Ibn Khaldun who sing

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Publication Date
Mon Mar 08 2021
Journal Name
Surgical Neurology International
Ruptured giant aneurysm of a cortical middle cerebral artery: A case report
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Background:

Aneurysms of the cortical branches of the middle cerebral artery (MCA) are rare. They usually are secondary to traumatic or infectious etiologies and are rarely idiopathic. The specific characteristics of idiopathic aneurysms in such location are not well defined in the literature. The authors report a rare case of a ruptured giant idiopathic cortical MCA aneurysm with review of the available literature on this clinical entity.

Case Description:

A 24-year-old female presented with headache, disturbed level of consciousness, and right-sided weakness. Imaging studies showed a left frontoparietal intracer

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Publication Date
Sat Dec 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Experimental Investigation of Mass Transfer for Copper Reduction by Weight Difference Technique
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An experimental analysis was included to study and investigate the mass transport behavior of cupric ions reduction as the main reaction in the presence of 0.5M H2SO4 by weight difference technique (WDT). The experiments were carried out by electrochemical cell with a rotating cylinder electrode as cathode. The impacts of different operating conditions on mass transfer coefficient were analyzed such as rotation speeds 100-500 rpm, electrolyte temperatures 30-60 , and cupric ions concentration 250-750 ppm. The order of copper reduction reaction was investigated and it shows a first order reaction behavior. The mass transfer coefficient for the described system was correlated with the aid of dimensionless groups as fo

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Publication Date
Mon Oct 01 2018
Journal Name
Civil Engineering Journal
Developing Water Quality Index to Assess the Quality of the Drinling Water
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In the present study, an attempt has been to develop a new water quality index (WQI) method that depends on the Iraqi specifications for drinking water (IQS 417, 2009) to assess the validity of the Euphrates River for drinking by classifying the quality of the river water at different stations along its entire reach inside the Iraqi lands. The proposed classifications by this method are: Excellent, Good, Acceptable, Poor, and Very poor. Eight water quality parameters have been selected to represent the quality of the river water these are: Ion Hydrogen Concentration (pH), Calcium (Ca), Magnesium (Mg), Sodium (Na), Chloride (Cl), Sulphate (SO_4), Nitrate (NO_3), and Total Dissolved Solids (TDS). The variation of the water quality parameters

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Publication Date
Wed Sep 30 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Essential Oils from Citrus By-Products Using Microwave Steam Distillation
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The main objectives of this research is to extract essential oil from: orange ( citrus sinensis), lemon( citrus limon) and mandarin( citrus reticulata) peels by two methods: steam distillation (SD) and microwave assisted steam distillation (MASD), study the effect of extraction conditions (weight of the sample, extraction time, and microwave power, citrus peel type) on oil yield and compare the results of the two methods, the resulting essential oil was analyzed by Gas Chromatography (GC).

   Essential oils are highly concentrated substances used for their flavor and therapeutic or odoriferous properties, in a wide selection of products such as foods, medicines and cosmetics. Extracti

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Publication Date
Mon Jul 07 2025
Journal Name
Mathematical Theory And Modeling
Some Results on the Group of Lower Unitriangular Matrices L(3,zp)
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The main objective of this paper is to find the order and its exponent, the general form of all conjugacy classes, Artin characters table and Artin exponent for the group of lower unitriangular matrices L(3,? p ), where  p  is prime number.

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