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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 Dec 15 2023
Journal Name
Bionatura Latin Amecican Journal Of Technology And Life Sciences
Diversity of Butterflies associated with Brassicaceae crops in Basra, Iraq
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Publication Date
Sat Jun 19 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Alteration of Serum Immunoglobulin Levels in Woman with Ovarian Cancer
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Ovarian cancer has a high mortality and delayed diagnosis. Several immunological alterations take place during ovarian carcinogenesis, and can be of value in the surveillance of the diseases. This research was conducted to evaluate serum immunoglobulin levels in women with ovarian cancer and to assess their role in disease process. The present study is composed of 85 women (mean age = 62.03±12.4 yrs) with clinically and pathologically confirmed ovarian cancer and 65 healthy females as a control group (mean age = 61±12.1 yrs). ELISA test was achieved for the determination of serum [IgG, IgA, IgM]. The findings of current study illustrated significant (P=0.001) increase in serum IgG, IgA, and IgM levels as compared to co

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Publication Date
Fri Apr 01 2022
Journal Name
Bulletin Of Electrical Engineering And Informatics
Improvement of energy consumption in MIMO with cognitive radio networks
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The employment of cognitive radio (CR) is critical to the successful development of wireless communications. In this field, especially when using the multiple input multiple output (MIMO) antenna technology, energy consumption is critical. If the principal user (PU) is present, developers can utilize the energy detecting approach to tell. The researchers employed two distinct phases to conduct their research: the intense and accurate sensing stages. After the furious sensing step was completed, the PU user was identified as having a maximum or minimal energy channel. There are two situations in which the proposed algorithm's performance is tested: channels for fading AWGN and Rayleigh. When the proposed methods' simulation results a

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Publication Date
Mon Jan 01 2024
Journal Name
Iraqi Journal Of Hematology
Detection of active human cytomegalovirus in patients with multiple myeloma
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Abstract:<sec><title>BACKGROUND:

Human cytomegalovirus (HCMV) infection is ubiquitous and successfully reactivated in patients with immune dysfunction as in patient with multiple myeloma (MM), causing a wide range of life-threatening diseases. Early detection of HCMV and significant advances in MM management has amended patient outcomes and prolonged survival rates.

OBJECTIVES:

The aim of the study was to estimate the frequency of active HCMV in MM patients.

MATERIALS AND METHODS:

This is a case–control study involved 50 MM patients attending Hematology Center, Bag

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Publication Date
Thu Jul 01 1999
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
Insects associated with inflorescence rot disease of date in Iraq
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Four species of insects, Carpophillus obsoletus Er., Carpophilus sp., Bitoma lycnformis Wall and Scatopse sp., were found in association with infected spathes of date palm with Mauginella scaettae Cav. The later fungus was the dominant species isolated in pure cultures both from diseased spathes and from contaminated insects. Bitoma lycriformis is the first record for Iraq.

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Determination of Enzymatic Antioxidant in Iraqi Patients with Chronic Gastritis
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Infection of the gastric mucosa with Helicobacter pylori is strongly associated with chronic gastritis, peptic ulcer and gastric cancer. Helicobacter pylori virulence factors include a variety of proteins that are involved in its pathogenesis, such as VacA and CagA. Another group of virulence factors is clearly important for colonization of H.pylori in the gastric mucosa. These include urease, motility factors (flagellin), and Superoxide dismutase (SOD). Because of this organism's microaerophilic nature and the increased levels of reactive oxygen in the infected host, we expect that other factors involved in the response to oxidative stress are likely to be required for virulence. Superoxide dismutase is a near

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Publication Date
Fri Dec 20 2024
Journal Name
Bulletin Of The Iraq Natural History Museum
ADDITIONAL INFORMATION WITH A CHECKLIST OF LAND SNAILS IN IRAQ
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Land snails constitute an important group of mollusks distributed worldwide. This study reports on land snails found in Iraq. A survey of terrestrial gastropods was performed during their activity seasons in gardens, agricultural lands and nurseries in Iraq from March 2022 to September 2023. Fifteen terrestrial snails belonging to seven families were documented. The species Euchondrus michonii (Bourguignat, 1853) was identified and recorded based on several distinct conchological characters for the first time in Iraq. The recently collected specimens, along with those previously recorded in Iraq, were included in this checklist. Essential information on each species is also presented. As there is no previous checklist or study that

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Publication Date
Fri Oct 23 2020
Journal Name
Medico-legal Update
Levels of Some Cytokines in Iraqi Patients with Multiple Myeloma
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Publication Date
Fri Jul 03 2020
Journal Name
Agriculture
Potato Phosphorus Response in Soils with High Value of Phosphorus
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Phosphorus (P) is an element that is potatoes require in large amounts. Soil pH is a crucial factor impacting phosphorus availability in potato production. This study was conducted to evaluate the influence of P application rates on the P efficiency for tuber yield, specific gravity, and P uptake. Additionally, the relationship between soil pH and total potato tuber yield was determined. Six rates of P fertilization (0–280 kg P ha−1) were applied at twelve different sites across Northern Maine. Yield parameters were not responsive to P application rates. However, regression analysis showed that soil pH was significantly correlated with total potato tuber yield(R2 = 0.38). Sites with soil pH values < 6 had total tuber yields,

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Publication Date
Sat Mar 23 2024
Journal Name
Irish Journal Of Medical Science (1971 -)
Validity of galactin-3 in acromegaly: comparison with traditional markers
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