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.
يهدف البحث الحالي إلى الاستفادة من القهوة المستهلكة , كمادة وسيطة حيث تعد القهوة المستهلكة من المخلفات المضرة للبيئة الاستخراج الكافيين الطبيعي والذي يعد مادة ذات نشاط حيوي واهمية, وتحديد العوامل الفعالة في كفاءة عملية الاستخلاص من حيث تركيز الكافيين. تضمنت المتغيرات الرئيسية المدروسة وقت الاستخلاص 0-150 دقيقة ، ودرجة الحرارة 25-55 درجة مئوية ، وسرعة الخلط 180-450 دورة في الدقيقة ، ودرجة الحموضة العالق
... Show MoreThe Wheat husk is one of the common wastes abundantly available in the Middle East countries especially in Iraq. The present study aimed to evaluate the Wheat husk as low cost material, eco-friendly adsorbents for the removal of the carcinogenic dye (Congo red dye) from wastewater by investigate the effect of, at different conditions such as, pH(3-10), amount of adsorbents (1-2.3gm/L),and particle size (125-1000) μm, initial Congo red dye concentration(10, 25 , 50 and 75mg/l) by batch experiments. The results showed that the removal percentage of dye increased with increasing adsorbent dosage, and decreasing particle size. The maximum removal and uptake reached (91%) , 21.5mg/g, respectively for 25 initial concent
... Show MoreUltra-High Temperature Materials (UHTMs) are at the base of entire aerospace industry; these high stable materials at temperatures exceeding 1600 °C are used to manage the heat shielding to protect vehicles and probes during the hypersonic flight through reentry trajectory against aerodynamic heating and reducing plasma surface interaction. Those materials are also recognized as Thermal Protection System Materials (TPSMs). The structural materials used during the high-temperature oxidizing environment are mainly limited to SiC, oxide ceramics, and composites. In addition to that, silicon-based ceramic has a maximum-use at 1700 °C approximately; as it is an active oxidation process o
Two of the main advantages of segmental construction are economics, as well as the rapid construction technique. One of the forms of segmental construction, for structural elements, is the segmental beams that built-in short sections, which referred to segments. This research aims to exhibit a new technique for the fabrication of short-span segmental beams from wedge-shaped concrete segments and carbon fiber reinforced polymers (CFRP) in laminate form. The experimental campaign included eight short-span segmental beams. In this study, two selected parameters were considered. These parameters are; the number of layers of CFRP laminates and the adhesive material that used to bond segments to each other, forming short-span segmental be
... Show MoreRating systems for evaluating the sustainability of communities are an essential tool that is increasingly applied throughout the developed world to set criteria indicators to optimize the physical, social, economic, and environmental potential within such communities. Rating systems vary based on existing disparities among societies and their unique building and physical planning practices. Iraqi cities lacked the adaptation of a formal methodology or sustainability rating system to correctly measure the built environment’s sustainability indicators. This research attempts to review the most substantial rating systems to measure the sustainability of communities worldwide to form a
Abstract
The current research aims to know the reality of the research's coefficients, to know correlation and effectiveness between the organizational Agility and high performance . The current research has been applied on the official banks , including a sample of senior administration members (120) ; besides , the research has used questionnaire that being considered as the main tool for gathering information and data . It includes 59 questions in addition to the personal interviews program as to support the questionnaire and to fulfill a great deal of reality. It has been anal
... Show MoreThis work deals with the preparation of a zeolite/polymer flat sheet membrane with hierarchical porosity and ion-exchange properties. The performance of the prepared membrane was examined by the removal of chromium ions from simulated wastewater. A NaY zeolite (crystal size of 745.8 nm) was prepared by conventional hydrothermal treatment and fabricated with polyethersulfone (15% PES) in dimethylformamide (DMF) to obtain an ion-exchange ultrafiltration membrane. The permeate flux was enhanced by increasing the zeolite content within the membrane texture indicating increasing the hydrophilicity of the prepared membranes and constructing a hierarchically porous system. A membrane contain