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.
Crime is considered as an unlawful activity of all kinds and it is punished by law. Crimes have an impact on a society's quality of life and economic development. With a large rise in crime globally, there is a necessity to analyze crime data to bring down the rate of crime. This encourages the police and people to occupy the required measures and more effectively restricting the crimes. The purpose of this research is to develop predictive models that can aid in crime pattern analysis and thus support the Boston department's crime prevention efforts. The geographical location factor has been adopted in our model, and this is due to its being an influential factor in several situations, whether it is traveling to a specific area or livin
... Show MoreGas hydrate formation poses a significant threat to the production, processing, and transportation of natural gas. Accurate predictions of gas hydrate equilibrium conditions are essential for designing the gas production systems at safe operating conditions and mitigating the problems caused by hydrates formation. A new hydrate correlation for predicting gas hydrate equilibrium conditions was obtained for different gas mixtures containing methane, nitrogen and carbon dioxide. The new correlation is proposed for a pressure range of 1.7-330 MPa, a temperature range of 273-320 K, and for gas mixtures with specific gravity range of 0.553 to 1. The nonlinear regression technique was applie
Various theories have been proposed since in last century to predict the first sighting of a new crescent moon. None of them uses the concept of machine and deep learning to process, interpret and simulate patterns hidden in databases. Many of these theories use interpolation and extrapolation techniques to identify sighting regions through such data. In this study, a pattern recognizer artificial neural network was trained to distinguish between visibility regions. Essential parameters of crescent moon sighting were collected from moon sight datasets and used to build an intelligent system of pattern recognition to predict the crescent sight conditions. The proposed ANN learned the datasets with an accuracy of more than 72% in comp
... Show MoreThe importance of Baghdad city as the capital of Iraq and the center of the attention of delegations because of its long history is essential to preserve its environment. This is achieved through the integrated management of municipal solid waste since this is only possible by knowing the quantities produced by the population on a daily basis. This study focused to predicate the amount of municipal solid waste generated in Karkh and Rusafa separately, in addition to the quantity produced in Baghdad, using IBM SPSS 23 software. Results that showed the average generation rates of domestic solid waste in Rusafa side was higher than that of Al-Karkh side because Rusafa side has higher population density than Al-Karkh side. T
... Show MorePolyvinal alcohol was Cynoethylated , complex compound with Iodin in presence of Cu++ ions were preparated and their ultra violet (U.V) and infra red( IR) spectra were investigated. The prepared derivative and complexes were evaluated as antibacterial and antifungal agents following the standard dilution method. MIC(minimum inhibitory concentration) for each polymer using ten types of gram + ve and gram _ ve bacteria were determinated in addition to three types of fungi. The results obtainded showed that MIC, s were around 0.0011 × 103 molar for different polymetric derivatives tried.
The art of preventing the detection of hidden information messages is the way that steganography work. Several algorithms have been proposed for steganographic techniques. A major portion of these algorithms is specified for image steganography because the image has a high level of redundancy. This paper proposed an image steganography technique using a dynamic threshold produced by the discrete cosine coefficient. After dividing the green and blue channel of the cover image into 1*3-pixel blocks, check if any bits of green channel block less or equal to threshold then start to store the secret bits in blue channel block, and to increase the security not all bits in the chosen block used to store the secret bits. Firstly, store in the cente
... Show MoreHiding technique for dynamic encryption text using encoding table and symmetric encryption method (AES algorithm) is presented in this paper. The encoding table is generated dynamically from MSB of the cover image points that used as the first phase of encryption. The Harris corner point algorithm is applied on cover image to generate the corner points which are used to generate dynamic AES key to second phase of text encryption. The embedded process in the LSB for the image pixels except the Harris corner points for more robust. Experimental results have demonstrated that the proposed scheme have embedding quality, error-free text recovery, and high value in PSNR.