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.
To investigate the effect of spraying some plant extraction and anti-oxidants on growth and yield of two cultivars of sunflower, a field experiment was conducted during fall season of 2009 and spring season of 2010 at the Experimental Farm, Department of Field Crop Science, College of Agriculture/ University of Baghdad. RCBD with three replications as factorial at two factors was used. First factor was cultivars Akmar and Shmoss, second was spraying with extraction of karkade at 25%, liquorices at 50%, vitamin C at concentration 1.5 mg.l-1 and nutrient which content 15 elements at concentration 15 % in addition to control treatment which sprayed with distilled water only. The result showed no significant differences between the two cultivar
... Show Moreداء السكري من النوع 2 (T2DM) هو مرض معقد يصيب العديد من الأعضاء إلى جانب البنكرياس مثل الكلى والكبد والدماغ والعين. بسبب ارتفاع السكر في الدم لفترات طويلة وعدم السيطرة على مرض السكري مع وجود عوامل خطر أخرى ، يمكن أن تحدث مضاعفات مرض السكري. تشمل مضاعفات مرض السكري مضاعفات الأوعية الدموية الدقيقة والأوعية الدموية الكبيرة التي تستهدف الكلى. تهدف الدراسة الحالية إلى التحقق من مستوى الانجوتينسن المحول للانزيم A
... Show MoreNAA Mustafa, University of Sulaimani, Ms. c Thesis, 2010 - Cited by 4
This study was conducted in Diyala province for renal failure patients during the periods August 2015 - April 2016. Hundred renal failure patients were enrolled in the study after diagnosis by the consultant physician at Ibn-Sina Center for Dialysis in Baquba Teaching Hospital according to criteria adopted by the World Health Organization for diagnosis of renal failure disease. The number of males in patient’s sample was 61 (61%) and females was 39 (39%) with an age range of 10 – 88 year (44.7 ± 22.1 year). In addition, the study included 50 apparently healthy individuals and considered as a group control, in which the number of males and females was similar (25 individual), with an age range of 18 – 88 year (51.7 ± 17.3 year). The
... Show MoreThe Tigris River is one of the main rivers and an important resource for the population of Iraq. The present study aimed to quantify the concentration of surface-active substances in the Tigris River and to investigate the dynamics of this ecosystem. Five sampling sites were selected along the river within Baghdad city (Al-Muthanna Bridge, Al-Greaat Bridge, Al-Sarrafia Bridge, Al-Jadriyah Bridge, and Al-Za'franiya Area) for the period from July 2020 to April 2021. The study examined the relationship between the concentrations of surface-active materials (surfactants, including anionic and nonionic types) and their potential interaction with nutrients—nitrate (NO₃⁻), phosphate (PO₄), and sulfate (SO₄²⁻)—as well as the
... Show MoreIntroduction: The current study investigated the use of acid-treated rice husks to remove heavy metals and organic pollutants from water containing heavy metals (R2C and Cd2) and organic pollutants (phenol and atrazine). Methods: The adsorption effect of acid-treated rice husks was compared with other adsorbents such as activated carbon, chitosan, and bentonite clay. Result: both acid-treated rice husks and activated carbon were highly efficient materials, and thus, rice husks were established as a cost-effective alternative. It was revealed that acid treatment of rice husks enhanced adsorption capacity by half, and lead removal was nearly doubled. The most effective pH value for optimizing organic pollutants and heavy metals while
... Show MoreThere is currently a significantly larger concentration of toxins in our environment than there was in the past. This is mostly attributable to the expansion of modern industry. This investigation was conducted in order to investigate various haematological and biochemical changes in order to determine the effects of Cd on the liver and kidney. Because of its long biological half-life, it is considered hazardous to human health. The effect of sub-lethal doses (40, 80 and 120 mg\Kg) of Cadmium (Cd) on male mice were evaluated for 4 weeks, and analysis was done to estimate their biochemical parameters and antioxidant enzymes. The results showed that Cd-treated mice had considerably lower packed cell volume, red blood cells, and haemoglobin. W
... Show MoreIn the present paper, an eco-epidemiological model consisting of diseased prey consumed by a predator with fear cost, and hunting cooperation property is formulated and studied. It is assumed that the predator doesn’t distinguish between the healthy prey and sick prey and hence it consumed both. The solution’s properties such as existence, uniqueness, positivity, and bounded are discussed. The existence and stability conditions of all possible equilibrium points are studied. The persistence requirements of the proposed system are established. The bifurcation analysis near the non-hyperbolic equilibrium points is investigated. Numerically, some simulations are carried out to validate the main findings and obtain the critical values of th
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