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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
Sun Jan 01 2023
Journal Name
International Journal Of Drug Delivery Technology
Phytochemical Investigation and Pharmacological Activity of Solidago canadensis L. against H1N1 Virus, involving the Separation and Identification of Three New Compounds
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Publication Date
Fri Jul 01 2016
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
EARTH SURFACE PROCESSES AND LAND FORMS OF SOUTH WEST RAZZAZA LAKE-CENTRAL IRAQ
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    Land forms are result from interaction between lithosphere, atmosphere, hydrosphere and biosphere. Lithosphere composed of lithologic units and the main units of the study area are: limestone, marl, marley limestone, sandstone, pebbly sandstone, mudstone, claystone and secondary gypsum in addition to Quaternary sediments. Landforms of the study area can be subdivided according to their origin into many units: 1- Structural- denudational: plateau, mesas, hills, cliffs and wadis; 2- Denudational: desert pavement and mushroom rock; 3-Mass movements; 4- Solution: lake, salt marsh, piping caves; 5- Springs; 6- Fluvial: terraces, alluvial fan, infilled wadi, flood plain; 7- Drainage units; 8-Evaporational: sabkha, secondary

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Publication Date
Mon Jul 01 2024
Journal Name
Journal Of Dentistry
The precision of drill calibration for dynamic navigation
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Objectives To quantify the reproducibility of the drill calibration process in dynamic navigation guided placement of dental implants and to identify the human factors that could affect the precision of this process in order to improve the overall implant placement accuracy. Methods A set of six drills and four implants were calibrated by three operators following the standard calibration process of NaviDent® (ClaroNav Inc.). The reproducibility of the position of each tip of a drill or implant was calculated in relation to the pre-planned implants’ entry and apex positions. Intra- and inter-operator reliabilities were reported. The effects of the drill length and shape on the reproducibility of the calibration process were also investig

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Publication Date
Sat Feb 01 2025
Journal Name
Journal Of Dentistry
Dynamic navigation-guided robotic placement of zygomatic implants
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Objectives To assess the feasibility and accuracy of a new prototype robotic implant system for the placement of zygomatic implants in edentulous maxillary models. Methods The study was carried out on eight plastic models. Cone beam computed tomographs were captured for each model to plan the positions of zygomatic implants. The hand-eye calibration technique was used to register the dynamic navigation system to the robotic spaces. A total of 16 zygomatic implants were placed, equally distributed between the anterior and the posterior parts of the zygoma. The placement of the implants (ZYGAN®, Southern Implants) was carried out using an active six-jointed robotic arm (UR3e, Universal Robots) guided by the dynamic navigation coordinate tran

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Publication Date
Mon Jan 01 2024
Journal Name
Cytokine
Evaluation of IL-8, nitric oxide and macrophage inhibitory factor as clinical circulatory markers in patients with cutaneous leishmaniasis, before and during sodium stibogluconate treatment
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The clinical spectrum of cutaneous leishmaniasis (CL), an intracellular parasitic pathogen, ranges from a single sore healing to chronic crusty lesions with a manifestation of treatment resistance. The complicated interaction between Leishmania bodies and the early immune response, including innate and adaptive mechanisms, determines the evolution of nodules. This study examined the levels of the chemoattractant interleukin 8 (IL-8), pro-inflammatory nitric oxide (NO), and immunoregulatory macrophage inhibitory factor (MIF) in the serum of subjects recently diagnosed with cutaneous leishmaniasis, in parallel with patients being monitored during consecutive sodium stibogluconate (Pentostam) treatment. A total of 161 serum samples of newly di

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Publication Date
Tue Jan 01 2019
Journal Name
Biochem. Cell. Arch.
External morphology study of female genus Hauptidia Dworaowska, 1970 of sub-family typhlocybinae Kirschbaum, 1868, order hemiptera collected from Al-Kafal area in Babylon, Iraq
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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Using Fuzzy Clustering to Detect the Tumor Area in Stomach Medical Images
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Although the number of stomach tumor patients reduced obviously during last decades in western countries, but this illness is still one of the main causes of death in developing countries. The aim of this research is to detect the area of a tumor in a stomach images based on fuzzy clustering. The proposed methodology consists of three stages. The stomach images are divided into four quarters and then features elicited from each quarter in the first stage by utilizing seven moments invariant. Fuzzy C-Mean clustering (FCM) was employed in the second stage for each quarter to collect the features of each quarter into clusters. Manhattan distance was calculated in the third stage among all clusters' centers in all quarters to disclosure of t

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Publication Date
Sat Jan 29 2022
Journal Name
Phytoparasitica
Effects of Volatile Organic Compounds (VOCs) emitted by citrus infested with Aonidiella aurantii on the predator Rhyzobius lophanthae attraction
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Publication Date
Mon Mar 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Prediction of bubble size in Bubble columns using Artificial Neural Network
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In the literature, several correlations have been proposed for bubble size prediction in bubble columns. However these correlations fail to predict bubble diameter over a wide range of conditions. Based on a data bank of around 230 measurements collected from the open literature, a correlation for bubble sizes in the homogenous region in bubble columns was derived using Artificial Neural Network (ANN) modeling. The bubble diameter was found to be a function of six parameters: gas velocity, column diameter, diameter of orifice, liquid density, liquid viscosity and liquid surface tension. Statistical analysis showed that the proposed correlation has an Average Absolute Relative Error (AARE) of 7.3 % and correlation coefficient of 92.2%. A

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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Effect of Proline and Aspirin on Seed Germination and Seedling Growth of Lycopersicon esculentum and Surface Growth of Fusarium oxysporum
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Research was conducted to study the effect of proline and aspirin with 10 and 20 ppm on seed germination and seedling growth of Lycopersicon esculentumand the effect of surface growthof Fusarium oxysporum.The results showed that the proline and aspirin effected significantly to decreased percentage of seed germination, acceleration of germination, promoter indicator, elongation speed of radical and plumule and also the infection percentage of seed decay and surface growth of Fusarium oxysporumwas reduced significantly.