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.
Poetic objects may go towards a specific purpose and dissolve and interact with them to produce
A purpose characterized by the title but belongs to the U from afar.
The yarn goes towards praise with a purely horizontal relationship that mentions virtues but crowns them towards women.
In lamentation remember the virtues but crown them towards the dead.
In wisdom remember the virtues but crown them towards time.
In the description remember the virtues but crown them towards nature. All objects are inline
Horizontal We will prove this in the axes of research has required the plan to be a blind, five
The preamble, a brief overview of the life of Dabal All Khuzaie and the works and poets of the first axis
The direction
The aim of the present work to study the effect of changing velocity (Reynold's number) on oxygen cathodic polarization using brass rotating cylinder electrode in 0.1, 0.3 and 0.5N NaCl solutions (PH = 7) at temperatures 40, 50 and 600 C. Cathodic polarization experiments were conducted as a function of electrode rotational speed and concentration.
In recent years, the migration of the computational workload to computational clouds has attracted intruders to target and exploit cloud networks internally and externally. The investigation of such hazardous network attacks in the cloud network requires comprehensive network forensics methods (NFM) to identify the source of the attack. However, cloud computing lacks NFM to identify the network attacks that affect various cloud resources by disseminating through cloud networks. In this paper, the study is motivated by the need to find the applicability of current (C-NFMs) for cloud networks of the cloud computing. The applicability is evaluated based on strengths, weaknesses, opportunities, and threats (SWOT) to outlook the cloud network. T
... Show MoreGround-based active optical sensors (GBAOS) have been successfully used in agriculture to predict crop yield potential (YP) early in the season and to improvise N rates for optimal crop yield. However, the models were found weak or inconsistent due to environmental variation especially rainfall. The objectives of the study were to evaluate if GBAOS could predict YP across multiple locations, soil types, cultivation systems, and rainfall differences. This study was carried from 2011 to 2013 on corn (Zea mays L.) in North Dakota, and in 2017 in potatoes in Maine. Six N rates were used on 50 sites in North Dakota and 12 N rates on two sites, one dryland and one irrigated, in Maine. Two active GBAOS used for this study were GreenSeeker and Holl
... Show MoreConcrete pavements are essential to modern infrastructure, but their low tensile and flexural strengths can cause cracking and shrinkage. This study evaluates fiber reinforcement with steel and carbon fibers in various combinations to improve rigid pavement performance. Six concrete mixes were tested: a control mix with no fiber, a mix with 1% steel fiber (SF1%), a mix with 1% carbon fiber (CF1%), and three hybrid mixes with 1% fiber content: 0.75% steel /0.25% carbon fiber (SF0.75CF0.25), 0.25% steel /0.75% carbon fiber (SF0.25CF0.75), and 0.5% steel /0.5% carbon fiber ((SF0.5CF0.5). Laboratory experiments including compressive, flexural, and splitting tensile strength tests were conducted at 7, 28, and 90 days, while Finite Element Analys
... Show MoreConventional concretes are nearly unbendable, and just 0.1 percent of strain potential makes them incredibly brittle and stiff. This absence of bendability is a significant cause of strain failure and has been a guiding force in the production of an elegant substance, bendable concrete, also known as engineered cement composites, abbreviated as ECC. This type of concrete is capable of displaying dramatically increased flexibility. ECC is reinforced with micromechanical polymer fibers. ECC usually uses a 2 percent volume of small, disconnected fibers. Thus, bendable concrete deforms but without breaking any further than conventional concrete. This research aims to involve this type of concrete, bendable concrete, that will give solut
... Show MoreThe optimum design is characterized by structural concrete components that can sustain loads well beyond the yielding stage. This is often accomplished by a fulfilled ductility index, which is greatly influenced by the arrangement of the shear reinforcement. The current study investigates the impact of the shear reinforcement arrangement on the structural response of the deep beams using a variety of parameters, including the type of shear reinforcement, the number of lacing bars, and the lacing arrangement pattern. It was found that lacing reinforcement, as opposed to vertical stirrups, enhanced the overall structural response of deep beams, as evidenced by test results showing increases in ultimate loads, yielding, and cracking of
... Show MoreThe Sequencing Batch Reactor system (SBR) is a major component of the municipal wastewater biological treatment system and water reclamation that provides high-quality water that could be reused in restricted plants that which require large quantities of water despite the lack of water. The research aims to investigate the performance of a pilot plant SBR unit under real operation conditions that was installed and operated in Al-Rustamiya Wastewater Treatment Plant (WWTP), Baghdad, Iraq. Results showed that the BOD5/COD ratio of the raw wastewater was within the average value at 0.66 emphasizing the organic nature of the influent flow and hence the amenability to biological treatment. The results also ensured that the treatment pro
... Show MoreThe preparation of activated carbon (AC) from date stones by using microwave assisted K2CO3 activation was investigated in this paper. The influence of radiation time, radiation power, and impregnation ratio on the yield and methylene blue (MB) uptake of such carbon were studied. Based on Box-Wilson central composite design, two second order polynomial models were developed to correlate the process variables to the two responses. From the analysis of variance the significant variables on each response were identified. Optimum coditions of 8 min radiation time, 660 W radiation power and 1.5 g/g impregnation ratio gave 460.123 mg/g MB uptake and 19.99 % yield. The characteristics of the AC were examined by pore structure analysis, and scan
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