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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 Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Statistical Analysis and Forecasting of Rainfall Patterns and Trends in Gombe North-Eastern Nigeria
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Rainfall in Nigeria is highly dynamic and variable on a temporal and spatial scale. This has taken a more pronounced dimension due to climate change. In this study, Standard Precipitation Index (SPI) and Mann-Kendall test statistical tools were employed to analyze rainfall trends and patterns in Gombe metropolis between 1990 and 2020 and the ARIMA model was used for making the forecast for ten (10) years. Daily rainfall data of 31 years obtained from Nigerian Meteorological Agency, (NIMET) was used for the study. The daily rainfall data was subjected to several analyses. Standard precipitation index showed that alternation of wet and dry period conditions had been witnessed in the study area. The result obtained showed that there is an u

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Publication Date
Fri Mar 31 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
MAGNESIUM, ZINC, AND COPPER IN SERUM, ERYTHROCYTE, URINE AND DIALYZATE FLUIDS OF HAEMODIALYSIS PATIENTS
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Copper (Cu) Zinc (Zn) and Magnesium (Mg) in serum, RBC, urine and dialyzate fluids were
studied in 39 patients, who have been undergoing chronic haemodialysis treatment. They were
divided in to polyuric , oliguric and anuric depending on their urinary output. Elevated serum and
RBC Mg was observed before dialysis, while decreased serum and RBC level was noticed except
serum Mg of polyuric patients. Before dialysis elevated serum and RBC Zn were observed. While
after dialysis these parameters were increased. Normal RBC Cu value before dialysis was observed.
While low serum Cu was noticed. After dialysis serum Cu showed raised value, while RBC level
decreased in oliguric and increased in polyuric patients. Zn / Cu rati

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Publication Date
Mon Apr 01 2019
Journal Name
International Journal Of Electrical And Computer Engineering (ijece)
Compared to wireless deployment in areas with different environmentse
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<p>In the mobile phone system, it is highly desirable to estimate the loss of the track not only to improve performance but also to achieve an accurate estimate of financial feasibility; the inaccurate estimate of track loss either leads to performance degradation or increased cost. Various models have been introduced to accurately estimate the path loss. One of these models is the Okomura / Hata model, which is recommended for estimating path loss in cellular systems that use micro cells. This system is suitable for use in a variety of environments. This study examines the comparison of path loss models for statistical analysis derived from experimental data collected in urban and suburban areas at frequencies of 150-1500 MHz

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Publication Date
Tue Jan 01 2019
Journal Name
Ieee Access
Secure Wireless Communications in Broadcast Channels With Confidential Messages
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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of Global Pharma Technology
Auto-antibodies Profile in Children Infected with Visceral Leishmaniasis
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Visceral leishmaniasis (VL) is a parasitic infection caused by an intracellular growth of Leishmania spp. in macrophage cells. The autoimmune disorder is a condition takes place when the immune system produces antibodies which incorrectly attacked its own body tissues. VL has been involved as an effect or on the autoimmune aspect. This study was conducted to identify the auto antibodies profile in patients infected with VL. The presences of auto antibodies in 21 Iraqi children infected with VL were tested for laboratory autoimmune aspect. The highest percentage of seropositive in Leishmania patients was observed for anti-ds DNA, anti-Mi-2, anti-Ku and anti-PCNA antibodies (90.5%, 90.5%, 90.5% and 61.9%) respectively, while the lowest percen

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Scopus
Publication Date
Thu Dec 10 2020
Journal Name
Systematic Reviews In Pharmacy
Trace Elements Levels in Iraqi Immunocompetent Patients with Toxoplasmosis
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Toxoplasmosis is a widespread infection usually caused by Toxoplasma gondii (T. gondii) parasite. It occurs in humans and other warm blooded animals, causing severe problems. It was found that there is an alteration in the trace elements concentrations levels associated with some human diseases. This study aimed to investigate the changes in the concentrations of some trace elements (Mg, Fe , Zn, and Cu) in the sera of 60 immunocompetent patients with chronic toxoplasmosis and 82 healthy individuals as a control group. Measuring the serum level of seropositivity rate of anti-T. gondii antibodies was done by Enzyme Linked Immunosorbent Assay (ELISA) Kit, while the concentrations of trace elements were measured by absorption spectrophotometry

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Scopus
Publication Date
Thu Oct 07 2021
Journal Name
Romanian Neurosurgery
Indirect revascularization in an Iraqi child with Moyamoya Disease
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Background: Moyamoya disease (MMD) is a rare cerebrovascular disease characterized by bilateral stenosis starting at the supraclinoid internal carotid artery (ICA), with the development of a collateral network of vessels. It is an established cause of stroke in the pediatric age group. Despite its increasing prevalence in various parts of the world, it remains largely underrecognized in the Middle East, particularly in Iraq. This is the first case of MMD in an Iraqi patient undergoing surgery. Case description: A 12-year-old boy presents with a 3-months history of progressive behavioural changes. MRI revealed diffuse infarcts of different ages. MRA and CT angiography revealed extensive asymmetrical steno-occlusive changes of t

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Publication Date
Sat Jan 01 2022
Journal Name
Lecture Notes In Electrical Engineering
Handling Mobility with Network Virtualization in IoT WAVE Context
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Realizing robust interconnectivity in a rapidly changing network topology is a challenging issue. This problem is escalating with the existence of constrained devices in a vehicular environment. Several standards have been developed to support reliable communication between vehicular nodes as the IEEE 1609 WAVE stack. Mitigating the impact of security/mobility protocols on limited capability nodes is a crucial aspect. This paper examines the burden of maintaining authenticity service that associated with each handover process in a vehicular network. Accordingly, a network virtualization-based infrastructure is proposed which tackles the overhead of IEEE 1906 WAVE standard on constrained devices existed in vehicular network. The virtualized

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Publication Date
Sat Apr 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Reproductive Dysfunction in Women with PCOS: A Review Article
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Polycystic ovary syndrome (PCOS) is a significant cause of infertility due to ovulation dysfunction in women of childbearing age. Although the pathogenesis of PCOS is still not clear, many studies have shown that many factors within the ovary promote infection. With this syndrome, the disruption of the natural monthly ovulation process causes an imbalance in the body's hormones, and the high level of insulin in the body and the blood sugar imbalance leads to the occurrence of hyperandrogenism, which is the main factor for the occurrence of pathogens, in addition to genetic factors, if any. This study aims to identify this disease and its most important causes, symptoms, and modern treatments to prevent and get rid of it. Polycystic

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Some Immunological Parameters Paraw in Women with vaginal candidiasis
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This study was conducted to know some Immune responses in women with vaginal candidias is by Candidia species. Hemoglubin (Hb) was decreased significantly in patient women comparing with control group. The differential count of Blood cells revealed that neutrophils and monocytcs were increased significantly in patient women comparing with control group. The percentage of the Phagocytosis index was decreased significantly in patient women (66.45 + 15.05) comparing with control group (73.72 + 3.77) and the T- lymphocytes were decreased also in patient women (57.75 + 18.787) comparing with control group (74.25 + 7.759).

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