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.
The new bidentate Schiff base ligand namely [(E)-N1-(4-methoxy benzylidene) benzene-1, 2-diamine] was prepared from condensation of 4-Methoxy benzaldehyde with O-Phenylene diamine at 1:1 molar ratio in ethanol as a solvent in presence of drops of 48% HBr. The structure of ligand (L) was characterized by, FT-IR, U.V-Vis., 1H-, 13C- NMR spectrophotometer, melting point and elemental microanalysis C.H.N. Metal complexes of the ligand (L) in general molecular formula [M(L)3], where M= Mn(II), Co(II), Ni(II),Cu(II) and Hg(II); L=(C14H14N2O) in ratio (1:3)(Metal:Ligand) were synthesized and characterized by Atomic absorption, FT- IR, U.V-Vis. spectra, molar conductivity, chloride content, melting point and magnetic susceptibility from the above d
... Show MoreNumerical study of separation control on symmetrical airfoil, four digits (NACA
0012) by using rotating cylinder with double steps on its upper surface based on the computation of Reynolds-average Navier- Stokes equations was carried out to find the optimum configuration of unconventional airfoil for best aerodynamics performance. A model based on collocated Finite Volume Method was developed to solve the governing equations on a body-fitted coordinate system. A revised (k-w) model was proposed as a known turbulence model. This model was adapted to simulate the control effects of rotating cylinder. Numerical solutions were performed for flow around unconventional airfoil with cylinder to main stream velocities ratio in the range
... Show Moreتم تحضير ثلاث معقدات جديدة Ni (II)و Cu (II) و Zn (II) باستخدام الليكند المحضر الجديد من تفاعل حامض مالونيك ثنائي هيدرازايد مع 2-بيريدين كربوكسالديهايد. حيث شخصت المعقدات لمحضرة وكذلك الليكند باستخدام تقنيات مختلفة مثل FT-IR و UV-Vis و Mass و 1H-NMR و 13C-NMR وتحليل العناصر CHN و تقدير محتوى الكلور والموصلية المولارية والحساسية المغناطيسية والامتصاص الذري لتشخيص هذه المركبات. لكل معقد محضر جديد من النيكل والنحاس والزنك ، كشفت نتائج ا
... Show MoreObjectives: Small field of view gamma detection and imaging technologies for monitoring in vivo tracer uptake are rapidly expanding and being introduced for bed-side imaging and image guided surgical procedures. The Hybrid Gamma Camera (HGC) has been developed to enhance the localization of targeted radiopharmaceuticals during surgical procedures; for example in sentinel lymph node (SLN) biopsies and for bed-side imaging in procedures such as lacrimal drainage imaging and thyroid scanning. In this study, a prototype anthropomorphic head and neck phantom has been designed, constructed, and evaluated using representative modelled medical scenarios to study the capability of the HGC to detect SLNs and image small organs. Methods: An anthropom
... Show MoreThis paper aims at exploring the impact of the Iraq-Iran war in the poetry of Adnan Al-Sayegh. Al-Sayegh participation in this war makes him a first hand witness to the atrocities of the trenches and fight in the first lines. This war did not only change his life and world view for good, it changes the nature of his poetry as well. As aresult, war becomes a central issue not only in the poetry Al-Sayegh wrote in the 1980s and 1990s Iraq, but also in the exile.
Key Words: War, Al-Sayegh, Poetry.
The research (Anthropology and Representations of magic in Arab Theatrical Text, Harut and Marut's play as a Model) is concerned with studying magic and the forms of its presence in the theatrical text in different human cultures where it belongs. The research consists of four chapters.
The first chapter includes the research problem that revolves around the following questions: (what is the mechanism of employing magic anthropology and its representations in the Arab theatrical text Harut and Marut's play as a model?), and the research importance which is attributed to the necessity of studying (magic) in the Arab theatrical text as it is considered the inauguration of one of the social phenomena that many researchers in the field o
An application of neural network technique was introduced in modeling the point efficiency of sieve tray, based on a
data bank of around 33l data points collected from the open literature.Two models proposed,using back-propagation
algorithm, the first model network consists: volumetric liquid flow rate (QL), F foctor for gas (FS), liquid density (pL),
gas density (pg), liquid viscosity (pL), gas viscosity (pg), hole diameter (dH), weir height (hw), pressure (P) and surface
tension between liquid phase and gas phase (o). In the second network, there are six parameters as dimensionless
group: Flowfactor (F), Reynolds number for liquid (ReL), Reynolds number for gas through hole (Reg), ratio of weir
height to hole diqmeter
The shear strength of soil is one of the most important soil properties that should be identified before any foundation design. The presence of gypseous soil exacerbates foundation problems. In this research, an approach to forecasting shear strength parameters of gypseous soils based on basic soil properties was created using Artificial Neural Networks. Two models were built to forecast the cohesion and the angle of internal friction. Nine basic soil properties were used as inputs to both models for they were considered to have the most significant impact on soil shear strength, namely: depth, gypsum content, passing sieve no.200, liquid limit, plastic limit, plasticity index, water content, dry unit weight, and initial
... Show MoreKE Sharquie, AA Noaimi, AM Oweid, JSSDDS, 2009 - Cited by 2