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.
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 MoreTwitter data analysis is an emerging field of research that utilizes data collected from Twitter to address many issues such as disaster response, sentiment analysis, and demographic studies. The success of data analysis relies on collecting accurate and representative data of the studied group or phenomena to get the best results. Various twitter analysis applications rely on collecting the locations of the users sending the tweets, but this information is not always available. There are several attempts at estimating location based aspects of a tweet. However, there is a lack of attempts on investigating the data collection methods that are focused on location. In this paper, we investigate the two methods for obtaining location-based dat
... Show MoreBackground. After tooth extraction, alveolar bone resorption is inevitable. This clinical phenomenon challenges dental surgeons aiming to restore esthetic and function. Alveolar ridge preservation can be applied to minimize dimensional changes with a new socket grafting material, an autogenous dentin graft, produced by mechanically and chemically processing natural teeth. This study assessed the safety and efficacy of using autogenous dentin biomaterial in alveolar ridge preservation. Materials and Methods. Patients with nonrestorable maxillary anterior teeth bounded by natural sound teeth were included in this study. After a detailed clinical and tomographic examination, eligible participants were randomly allocated into two groups
... Show MoreThis paper analysed the effect of electronic internal auditing (EIA) based on the Control Objectives for Information and Related Technologies (COBIT) framework. Organisations must implement an up-to-date accounting information system (AIS) capable of meeting their auditing requirements. Electronic audit risk (compliance assessment, control assurance, and risk assessment) is a development by Weidenmier and Ramamoorti (2006) to improve AIS. In order to fulfil the study’s objectives, a questionnaire was prepared and distributed to a sample comprising 120 employees. The employees were financial managers, internal auditors, and workers involved in the company’s information security departments in the General Company for Electricity D
... Show MoreThe Hubble telescope is characterized by the accuracy of the image formed in it, as a result of the fact that the surrounding environment is free of optical pollutants. Such as atmospheric gases and dust, in addition to light pollution emanating from industrial and natural light sources on the earth's surface. The Hubble telescope has a relatively large objective lens that provides appropriate light to enter the telescope to get a good image. Because of the nature of astronomical observation, which requires sufficient light intensity emanating from celestial objects (galaxies, stars, planets, etc.). The Hubble telescope is classified as type of the Cassegrain reflecting telescopes, which gives it the advantage of eliminating chromat
... Show MoreThis work deals with thermal cracking of three samples of extract lubricating oil produced as a by-product from furfural extraction process of lubricating oil base stock in AL-Dura refinery. The thermal cracking processes were carried out at a temperature range of 325-400 ºC and atmospheric pressure by batch laboratory reactor. The distillation of cracking liquid products was achieved by general ASTM distillation (ASTM D -86) for separation of gasoline fraction up to 220 ºC from light cycle oil fraction above 220 ºC. The comparison between the conversions at different operating conditions of thermal cracking processes indicates that a high conversion was obtained at 375°C, according to gasoline production. According to gasoline produ
... Show MoreMetasurface polarizers are essential optical components in modern integrated optics and play a vital role in many optical applications including Quantum Key Distribution systems in quantum cryptography. However, inverse design of metasurface polarizers with high efficiency depends on the proper prediction of structural dimensions based on required optical response. Deep learning neural networks can efficiently help in the inverse design process, minimizing both time and simulation resources requirements, while better results can be achieved compared to traditional optimization methods. Hereby, utilizing the COMSOL Multiphysics Surrogate model and deep neural networks to design a metasurface grating structure with high extinction rat
... Show MoreThis research includes a detailed morphological description of the Pollenia mesopotamica sp. nov. in Iraq. Locality, host plant and data of collection were given.