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.
Schiff bases (SBs) represent multipurpose ligands that can be prepared from the concentration of prime amines with carbonyl clusters. Creation of SB transition metal compounds via as ligands has opportunity of attaining coordination complexes of abnormal arrangement and stability. These transition metal compounds have extraordinary attention as a consequence of their dynamic portion in metalloenzymes and as biomimetic prototypical complexes as a result of their proximity to usual enzymes and proteins. These complexes are imperative in medicinal disciplines owing to their widespread range of biological actions. They mostly exhibit organic actions involving antifungal, antibacterial, antitumor, antidiabetic, herbicidal, antiproliferative, ant
... Show MoreModern emerged technologies impose development and fabrication of miniatur-ized parts and devices in the micro- and nano-scale. Producing micro- and nano-featured structures requires nonconventional machining processes where con-ventional machining processes such as grinding, milling and eroding have failed. New emerging processes, such laser machining processes, are still fraught with almost invincible processes. Micro-/nano-machining are the pro-cesses of producing parts, microsystems or features at a scale of a few microm-eters and less than one hundred nanometers, respectively. Precise cutting and clean material removal accompanied with a negligible heat affected zone (HAZ), which are usually the characteristics of laser ablation, have
... Show MoreIn this paper, we will discuss the performance of Bayesian computational approaches for estimating the parameters of a Logistic Regression model. Markov Chain Monte Carlo (MCMC) algorithms was the base estimation procedure. We present two algorithms: Random Walk Metropolis (RWM) and Hamiltonian Monte Carlo (HMC). We also applied these approaches to a real data set.
The dynamics of a single condensing two-phase bubble of two different dispersed-continuous systems were studied. The systems were, CCl4 - water and CCl4 - 100% glycerol. Cinephotography was used to determine the change in height, diameter and time. These results were used to determine the experimental rise velocity of the bubble, which was compared with a theoretical one based on some equations used. It was found that the velocity of the first system remained almost constant, while it decreased gradually for the second system.
This study was aimed to determine a phytotoxicity experiment with kerosene as a model of a total petroleum hydrocarbon (TPHs) as Kerosene pollutant at different concentrations (1% and 6%) with aeration rate (0 and 1 L/min) and retention time (7, 14, 21, 28 and 42 days), was carried out in a subsurface flow system (SSF) on the Barley wetland. It was noted that greatest elimination 95.7% recorded at 1% kerosene levels and aeration rate 1L / min after a period of 42 days of exposure; whereas it was 47% in the control test without plants. Furthermore, the percent of elimination efficiencies of hydrocarbons from the soil was ranged between 34.155%-95.7% for all TPHs (Kerosene) concentrations at aeration rate (0 and 1 L/min). The Barley c
... Show MoreThe field of autonomous robotic systems has advanced tremendously in the last few years, allowing them to perform complicated tasks in various contexts. One of the most important and useful applications of guide robots is the support of the blind. The successful implementation of this study requires a more accurate and powerful self-localization system for guide robots in indoor environments. This paper proposes a self-localization system for guide robots. To successfully implement this study, images were collected from the perspective of a robot inside a room, and a deep learning system such as a convolutional neural network (CNN) was used. An image-based self-localization guide robot image-classification system delivers a more accura
... Show MoreBasrah crude oil Vacuum residue 773+ K with specific gravity 1.107 and 4.87wt. % sulfur, was treated with hexane commercial fraction provided from Al-Taji Gas Company for preparing deasphaltened oil(DAO)suitable for hydrotreating process. Deasphaltening was carried out with 1h mixing time, 10ml:1g solvent to oil ratio and at room temperature. Hexane deasphaltened oil was hydrotreated on presulfied commercial Co-Mo/γ-Al2O3 catalyst in a trickle bed reactor. The hydrotreating process was carried out at temperature 660 K,LHSV 1.3 h^ –1, H2/oil ratio 300 l/l and constant pressure of 4MPa. The hydrotreated product was distillated under vacuum distillation unit. It is found that the mixture of 75% of vacuum residue with 25% anthracene satisfie
... Show MoreGrowth of Penicillium expansum, an ubiquitous mould found in stored fruit globallyt, was significantly restricted by exposure to 48 h cell-free supernatant of two strains of Lactobacillus plantarum (p < 0.001). In addition, the biotransformation of patulin, a toxic secondary metabolite formed by P. expansum, on exposure to L. plantarum cells and cell-free supernatant highlights the potential of this GRAS microbe as a biocontrol agent. Up to 80% of patulin was biotransformed following a 4 h incubation with 1010 cells ml−1 (37 °C) forming E- and Z-ascladiol. The formation of these products was more pronounced at elevated pH and cell density. Exposure to cell free supernatant or sonicated cells resulted in complete patulin biotransformation
... Show MoreThe segmentation of aerial images using different clustering techniques offers valuable insights into interpreting and analyzing such images. By partitioning the images into meaningful regions, clustering techniques help identify and differentiate various objects and areas of interest, facilitating various applications, including urban planning, environmental monitoring, and disaster management. This paper aims to segment color aerial images to provide a means of organizing and understanding the visual information contained within the image for various applications and research purposes. It is also important to look into and compare the basic workings of three popular clustering algorithms: K-Medoids, Fuzzy C-Mean (FCM), and Gaussia
... Show MoreBackground: Goiter is one of the most common conditions that affect people’s at different age groups with its effect on the metabolic status of the body through the hyper&/hypo functioning gland that may needs surgical resection. This prospective study had been conducted on 100 patient (85 females&15 males} at the specialized center for endocrinology and diabetes mellitus in Baghdad city, between Jan.2013-Oct.2014;Their ages were ranging between 11-75 years ; the median age is (40.5 years) .Objectives: define the clinic-pathological pattern of goiter in the center .Methods: This is a prospective study at the specialized center for endocrinology & diabetes in Baghdad at ALRissafa district; including 100 patients (84 f