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.
This paper discussed the solution of an equivalent circuit of solar cell, where a single diode model is presented. The nonlinear equation of this model has suggested and analyzed an iterative algorithm, which work well for this equation with a suitable initial value for the iterative. The convergence of the proposed method is discussed. It is established that the algorithm has convergence of order six. The proposed algorithm is achieved with a various values of load resistance. Equation by means of equivalent circuit of a solar cell so all the determinations is achieved using Matlab in ambient temperature. The obtained results of this new method are given and the absolute errors is demonstrated.
The consumption of dried bananas has increased because they contain essential nutrients. In order to preserve bananas for a longer period, a drying process is carried out, which makes them a light snack that does not spoil quickly. On the other hand, machine learning algorithms can be used to predict the sweetness of dried bananas. The article aimed to study the effect of different drying times (6, 8, and 10 hours) using an air dryer on some physical and chemical characteristics of bananas, including CIE-L*a*b, water content, carbohydrates, and sweetness. Also predicting the sweetness of dried bananas based on the CIE-L*a*b ratios using machine learn- ing algorithms RF, SVM, LDA, KNN, and CART. The results showed that increasing the drying
... Show MoreTransmission lines are generally subjected to faults, so it is advantageous to determine these faults as quickly as possible. This study uses an Artificial Neural Network technique to locate a fault as soon as it happens on the Doukan-Erbil of 132kv double Transmission lines network. CYME 7.1-Programming/Simulink utilized simulation to model the suggested network. A multilayer perceptron feed-forward artificial neural network with a back propagation learning algorithm is used for the intelligence locator's training, testing, assessment, and validation. Voltages and currents were applied as inputs during the neural network's training. The pre-fault and post-fault values determined the scaled values. The neural network's p
... Show MoreAn integrated GIS-VBA (Geographical Information System – Visual Basic for Application), model is developed for selecting an optimum water harvesting dam location among an available locations in a watershed. The proposed model allows quick and precise estimation of an adopted weighted objective function for each selected location. In addition to that for each location, a different dam height is used as a nominee for optimum selection. The VBA model includes an optimization model with a weighted objective function that includes beneficiary items (positive) , such as the available storage , the dam height allowed by the site as an indicator for the potential of hydroelectric power generation , the rainfall rate as a source of water . In a
... Show MoreThe current study presents the simulative study and evaluation of MANET mobility models over UDP traffic pattern to determine the effects of this traffic pattern on mobility models in MANET which is implemented in NS-2.35 according to various performance metri (Throughput, AED (Average End-2-end Delay), drop packets, NRL (Normalize Routing Load) and PDF (Packet Delivery Fraction)) with various parameters such as different velocities, different environment areas, different number of nodes, different traffic rates, different traffic sources, different pause times and different simulation times . A routing protocol.…was exploited AODV(Adhoc On demand Distance Vector) and RWP (Random Waypoint), GMM (Gauss Markov Model), RPGM (Refere
... Show MoreThe effluent quality improvement being discharged from wastewater treatment plants is essential to maintain an environment and healthy water resources. This study was carried out to evaluate the possibility of intermittent slow sand filtration as a promising tertiary treatment method for the sequencing batch reactor (SBR) effluent. Laboratory scale slow sand filter (SSF) of 1.5 UC and 0.1 m/h filtration rate, was used to study the process performance. It was found that SSF IS very efficient in oxidizing organic matter with COD removal efficiency up to 95%, also it is capable of removing considerable amounts of phosphate with 76% and turbidity with 87% removal efficiencies. Slow sand filter efficiently reduced the mass of suspended
... Show MoreTreated effluent wastewater is considered an alternative water resource which can provide an important contribution for using it in different purposes, so, the wastewater quality is very important for knowing its suitability for different uses before discharging it into fresh water ecosystems. The wastewater quality index (WWQI) may be considered as a useful and effective tool to assess wastewater quality by indicating one value representing the overall characteristic of the wastewater. It could be used to indicate the suitability of wastewater for different uses in water quality management and decision making. The present study was conducted to evaluate the Al-Diwaniyah sewage treatment plant (STP) effluent quality based on wastewa
... Show MoreThe temperature distributions are to be evaluated for the furnace of Al-Mussaib power plant. Monte Carlo simulation procedure is used to evaluate the radiation heat transfer inside the furnace, where the radiative transfer is the most important process occurring there. Weighted sum of gray-gases model is used to evaluate the radiative properties of the non gray gas in the enclosure. The energy balance equations are applied for each gas, and surface zones, and by solving these equations, both the temperature, and the heat flux are found.
Good degree of accuracy has been obtained, when comparing the results obtained by the simulation with the data of the designing company, and the data obtained by the zonal method. In
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