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.
SnS nanobelt thin films were deposited on glass substrates in acidic solution by chemical bath deposition (CBD) method. The belt-like morphologies of as-deposited SnS thin films were characterized by scanning electron microscope (SEM) and transmission electron microscopy (TEM). X-ray diffraction (XRD) and Raman measurements were carried out to confirm the crystal structures and phase purities of SnS nanobelt thin films. The morphologies and phase purities of SnS thin films were influenced greatly by the tin and sulfur precursors. The bandgaps of SnS nanobelts were determined to be 1.39–1.41 eV by UV–vis absorption and photoluminescence (PL) spectra. Current-voltage ((I-V)) and current-time ((I-T)) characteristics were studied to demon
... Show MoreWe manufactured the nanoparticles light emitting diode (NPs-LED) for organic and inorganic semiconductors to achieve electroluminescence (EL). The nanoparticles of Europium oxide(Eu2O3) were incorporated into the thin film layers of the organic compounds, poly(3,4,- ethylene dioxythiophene)/polystyrene sulfonic acid (PEDOT:PSS), N,N’–diphenyl-N,N’ –bis(3-methylphenyl)-1,1’-biphenyl 4,4’- diamine (poly TPD) and polymethyl methacrylate (PMMA), by the spin coating and with the help of the phase segregation method. The EL of NPs-LED, was study for the different bias voltages (20, 25, 30) V at the room temperature, from depending on the CIE 1931 color spaces and it was generated the white light at 20V, t
... Show MoreThe problem of soil contamination is increased recently due to increasing the industrial wastes such as petroleum hydrocarbon, organic solvents, and heavy metals as well as maximizing the use of agricultural fertilizers. During this period, wide development of data collection methods, using remote sensing techniques in the field of soil and environment applications appear and state the suitable technique for remediation. This study deals with the application of remote sensing techniques in geoenvironmental engineering through a field spectral reflectance measurements at nine spots of naturally hydrocarbons contaminated soil in Al-Daura Refinery Company site which is located to the south west of Baghdad using radiometer device to get stan
... Show MoreIn this paper, the behavior of structural concrete linear bar members was studied using numerical model implemented in a computer program written in MATLAB. The numerical model is based on the modified version of the procedure developed by Oukaili. The model is based on real stress-strain diagrams of concrete and steel and their secant modulus of elasticity at different loading stages. The behavior presented by normal force-axial strain and bending moment-curvature relationships is studied by calculating the secant sectional stiffness of the member. Based on secant methods, this methodology can be easily implemented using an iterative procedure to solve non-linear equations. A compari
In this research, a numerical simulation was conducted to study the behavior of the scouring pattern and the effect of spacing between bridge piers at specified hydraulic conditions such as velocity, depth of flow, and the sediment effective diameter. Moreover, the cross-section shape of piers and their effect on the scouring depth around bridge piers was studied, using Computational Fluid Dynamics (CFD), ANSYS (Fluent) software. A comparison of the simulation results obtained with previous laboratory investigations was done to verify the validity of the numerical model. Generally, the scour pattern using the CFD software gave good agreement with the experimental study. A reversed pro
Due to the broad range uses of chromium for industrial purposes, besides its carcinogenic effect, an efficient, cost effective removal method should be obtained. In this study, cow bones as a cheap raw material were utilized to produce active carbon (CBAC) by physiochemical activation, which was characterized using: SEM to investigate surface morphology and BET to estimate the specific surface area. The best surface area of CBAC was 595.9 m2/gm which was prepared at 600 ᵒC activation temperature and impregnation ratio of 1:1.5. CBAC was used in aqueous chromium ions adsorption. The investigated factors and their ranges are: initial concentration (10-50 mg/L), adsorption time (30-300 min), temperature (20-50
... Show MoreMany studies have been published to address the growing issues in wireless communication systems. Space-Time Block Coding (STBC) is an effective and practical MIMO-OFDM application that can address such issues. It is a powerful tool for increasing wireless performance by coding data symbols and transmitting diversity using several antennas. The most significant challenge is to recover the transmitted signal through a time-varying multipath fading channel and obtain a precise channel estimation to recover the transmitted information symbols. This work considers different pilot patterns for channel estimation and equalization in MIMO-OFDM systems. The pilot patterns fall under two general types: comb and block types, with
... Show MoreLandfill and incineration are the most common and widely used methods to dispose of solid wastes; both of these techniques are considered the main sources of pollution in the world due to the harmful toxic emissions that are considered an environmental problem. Because of the large areas used by landfills, they are not always considered an economical method. With the increase in the production of solid materials, solid wastes increase the pressure on incinerators and landfills, making the environmental pollution hazard more serious. Instead, these waste materials can be used in some other applications. One of the most important of these applications is asphalt pavements, which are the most used types of pavements in the
... Show MoreThis paper presents a numerical analysis using ANSYS finite element program to simulate the reinforced concrete slabs with spherical voids. Six full-scale one way bubbled slabs of (3000mm) length with rectangular cross-sectional area of (460mm) width and (150mm) depth are tested as simply supported under two-concentrated load. The results of the finite element model are presented and compared with the experimental data of the tested slabs. Material nonlinearities due to cracking and crushing of concrete and yielding of reinforcement are considered. The general behavior of the finite element models represented by the load-deflection curves at midspan, crack pattern, ultimate load, load-concrete strain curves and failure m
... Show MoreTwitter is becoming an increasingly popular platform used by financial analysts to monitor and forecast financial markets. In this paper we investigate the impact of the sentiments expressed in Twitter on the subsequent market movement, specifically the bitcoin exchange rate. This study is divided into two phases, the first phase is sentiment analysis, and the second phase is correlation and regression. We analyzed tweets associated with the Bitcoin in order to determine if the user’s sentiment contained within those tweets reflects the exchange rate of the currency. The sentiment of users over a 2-month period is classified as having a positive or negative sentiment of the digital currency using the proposed CNN-LSTM
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