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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
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Application of Seed Mucilage Extracted from Lallemantia royleana as a Suspending Agent
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The mucilage from the seeds of Lallemantia royleana family Labiatae was extracted and subjected to preformulation study for evaluation of its suitability for use as suspending agent. Furosemide suspensions were prepared using (1.5% w/v) of the extracted Lallemantia royleana mucilage, (1.5% w/v) chitosan and (0.35% w/v) xanthan gum. The mucilage was white in color and the average yield of dried mucilage obtained from L.royleana nutlets was 14 % w/w of the seeds used. It is sparingly soluble in water but swells in contact with it, giving a highly viscous solution. It is slightly acidic to neutral. It was found that the extracted natural mucilage of Lallemantia royleana exhibited a higher viscosity profil

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Publication Date
Mon Dec 30 2024
Journal Name
Scientific Reports
Exploring dihydropyrimidone derivatives as modulators of carbohydrate catabolic enzyme to mitigate diabetes
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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Removal of Water Turbidity by using Aluminum Filings as a Filter Media
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The ability of using aluminum filings which is locally solid waste was tested as a mono media in gravity rapid filter. The present study was conducted to evaluate the effect of variation of influent water turbidity (10, 20and 30 NTU); flow rate(30, 40, and 60 l/hr) and bed height (30and60)cm on the performance of aluminum filings filter media for 5 hours run time and compare it with the conventional sand filter. The results indicated that aluminum filings filter showed better performance than sand filter in the removal of turbidity and in the reduction of head loss. Results showed that the statistical model developed by the multiple linear regression was proved to be
valid, and it could be used to predict head loss in aluminum filings

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Publication Date
Tue Oct 12 2021
Journal Name
Neuroquantology
Biochemical Aspects in Sera of Iraqi Patients with Trigeminal Neuralgia
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Trigeminal Neuralgia (TN) is one of the most commonly painful cranial neuralgia characterized by paroxysmal attacks as short lasting facial pain along the trigeminal nerve branches. The aim of the present study is to innovate a biochemical relationship between (melatonin, GALNT12 and Zn) and TN and also to examine the biochemical action of tegretol (carbamazepine) as a treatment on the above biochemical parameters. Blood samples were collected from fifty four (54) trigeminal neuralgia patients diagnosed by magnetic radiation image (MRI). Patients were classified into four groups: G3 (40- 70) years composed of (12) diagnosed male (without treatment), G4 (48- 75) years composed of (12) diagnosed female (without treatment), G5 (34- 76)

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Numerical Simulation of flow in pipe with cross jet effects
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A numerical method is developed to obtain two-dimensional velocity and pressure distribution through a cylindrical pipe with cross jet flows. The method is based on solving partial differential equations for the conservation of mass and momentum by finite difference method to convert them into algebraic equations. This well-known problem is used to introduce the basic concepts of CFD including: the finite- difference mesh, the discrete nature of the numerical solution, and the dependence of the result on the mesh refinement. Staggered grid implementation of the numerical model is used. The set of algebraic equations is solved simultaneously by “SIMPLE” algorithm to obtain velocity and pressure distribution within a pipe. In order to

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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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