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.
In this study, the flexural performance of a new composite beam–slab system filled with concrete material was investigated, where this system was mainly prepared from lightweight cold-formed steel sections of a beam and a deck slab for carrying heavy floor loads as another concept of a conventional composite system with a lower cost impact. For this purpose, seven samples of a profile steel sheet–dry board deck slab (PSSDB/PDS) carried by a steel cold-formed C-purlins beam (CB) were prepared and named “composite CBPDS specimen”, which were tested under a static bending load. Specifically, the effects of the profile steel sheet (PSS) direction (parallel or perpendicular to the span of the specimen) using different C-purlins c
... Show MoreHigh cost of qualifying library standard cells on silicon wafer limits the number of test circuits on the test chip. This paper proposes a technique to share common load circuits among test circuits to reduce the silicon area. By enabling the load sharing, number of transistors for the common load can be reduced significantly. Results show up to 80% reduction in silicon area due to load area reduction.
The current study was conducted to evaluate the effect a mixture of threespecies of arbuscular mycorrhizal fungi (Glomus etunicatum, G. leptotichum andRhizophagus intraradices) double and triple mixture and organic matter by usingplastic pots in the greenhouse at some mycorrhiza and physiological limitationscharacteristics in tomato plant after four and eight weeks of cultivation. Theresults of the determinants mycorrhiza significant increase the percentage ofmycorrhizal frequency F% dry weight of roots mycorrhiza (g.plant-1) andorganic matter in all mycorrhiza single, double and triple mixture after four andeight weeks cultivation treatments. The highest percentage of mycorrhizalfrequency and increase the dry weight of the root in the trea
... Show MoreIdentifying phenolic compounds in some genera belonging in the Amaranthaceae family by HPLC technique
Magneto-rheological (MR) valve is one of the devices generally used to control the speed of Hydraulic actuator of MR fluid. The performance of valve depends on the magnetic circuit design. Present study deals with a new design of MR valve. A mathematical model for the MR valve is developed and the simulation is carried out to evaluate the newly developed MR valve. The design of the magnetic circuit is accomplished by magnetic finite element software such as Finite Element Method Magnetic (FEMMR). The model dimensions of MR valve, material properties are taken into account. The results of analysis are presented in terms of magnetic strength H and magnetic flux density B. The simulation results based on the proposed model indicate that the ef
... Show MoreSliding Mode Controller (SMC) is a simple method and powerful technique to design a robust controller for nonlinear systems. It is an effective tool with acceptable performance. The major drawback is a classical Sliding Mode controller suffers from the chattering phenomenon which causes undesirable zigzag motion along the sliding surface. To overcome the snag of this classical approach, many methods were proposed and implemented. In this work, a Fuzzy controller was added to classical Sliding Mode controller in order to reduce the impact chattering problem. The new structure is called Sliding Mode Fuzzy controller (SMFC) which will also improve the properties and performance of the classical Sliding Mode control
... Show MoreThe aim of this research is to design and construct a semiconductor laser range finder
operating in the near infrared range for ranging and designation. The main part of the range finder is the
transmitter which is a semiconductor laser type GaAs of 0.904 mm wavelength with a beam expander,
and the receiver with its collecting optics. The characteristics of transmitter pulse width were 200ns and
threshold current 10 Amp. and maximum operating current 38 Amp. The repetition rate was set at 660 Hz
and maximum output power about 1 watt. The divergence of the beam was 0.268o. A special computer
code was used for optimum optical design and laser spot size analysis and for calculation of atmosphere
attenuation.
In Iraq, water shortages and drought, especially during the hot summer months, necessitates that municipal authorities adopt water reuse projects like reusing treated domestic wastewater for crop irrigation. This work gives the conceptual and basic design elements for the necessary steps of filtration, UV irradiation and chlorination to make such a wastewater fit for agricultural use. A typical rural community of 50,000 people is considered as an example case for which functionality and relative simplicity of the proposed designs are prime factors. The objectives are 1) to show what is required and 2) that the presented information may be utilized to embark on the following phases of detailed design and execution of such projects.