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 research aims at clarifying the relationship between innovative marketing skills and broad recommendation as a vital and important issue for organizations in general and service organizations in particular to demonstrate how innovative marketing skills contribute to broad adoption and to determine the relationship between interdependence and the impact of innovative marketing skills on the broad recommendation. Some questions are posed by the research problem. Is there a clear awareness among individuals in the company about the concept of marketing marketing skills and how do innovative marketing skills affect the broad recommendation of the surveyed company? How innovative marketing skills relate to the broad recommendation
... Show MoreIn this paper, third order non-polynomial spline function is used to solve 2nd kind Volterra integral equations. Numerical examples are presented to illustrate the applications of this method, and to compare the computed results with other known methods.
High smoke emissions, nitrogen oxide and particulate matter typically produced by diesel engines. Diminishing the exhausted emissions without doing any significant changes in their mechanical configuration is a challenging subject. Thus, adding hydrogen to the traditional fuel would be the best practical choice to ameliorate diesel engines performance and reduce emissions. The air hydrogen mixer is an essential part of converting the diesel engine to work under dual fuel mode (hydrogen-diesel) without any engine modification. In this study, the Air-hydrogen mixer is developed to get a homogenous mixture for hydrogen with air and a stoichiometric air-fuel ratio according to the speed of the engine. The mixer depends on the balance between th
... Show MoreThis study thoroughly investigates the potential of niobium oxide (Nb2O5) thin films as UV-A photodetectors. The films were precisely fabricated using dc reactive magnetron sputtering on Si(100) and quartz substrates, maintaining a consistent power output of 50W while varying substrate temperatures. The dominant presence of hexagonal crystal structure Nb2O5 in the films was confirmed. An increased particle diameter at 150°C substrate temperature and a reduced Nb content at higher substrate temperatures were revealed. A distinct band gap with high UV sensitivity at 350 nm was determined. Remarkably, films sputtered using 50W displayed the highest photosensitivity at 514.89%. These outstanding optoelectronic properties highlight Nb2O5 thin f
... Show MoreThis paper presents the first data for bremsstrahlung buildup factor (BBUF) produced by the complete absorption of Y-91 beta particles in different materials via the Monte Carlo simulation method. The bremsstrahlung buildup factors were computed for different thicknesses of water, concrete, aluminum, tin and lead. A single relation between the bremsstrahlung buildup factor BBUF with both the atomic number Z and thickness X of the shielding material has been suggested.
<span>Distributed denial-of-service (DDoS) attack is bluster to network security that purpose at exhausted the networks with malicious traffic. Although several techniques have been designed for DDoS attack detection, intrusion detection system (IDS) It has a great role in protecting the network system and has the ability to collect and analyze data from various network sources to discover any unauthorized access. The goal of IDS is to detect malicious traffic and defend the system against any fraudulent activity or illegal traffic. Therefore, IDS monitors outgoing and incoming network traffic. This paper contains a based intrusion detection system for DDoS attack, and has the ability to detect the attack intelligently, dynami
... Show MoreIn most manufacturing processes, and in spite of statistical control, several process capability indices refer to non conformance of the true mean (µc ) from the target mean ( µT ), and the variation is also high. In this paper, data have been analyzed and studied for a blow molded plastic product (Zahi Bottle) (ZB). WinQSB software was used to facilitate the statistical process control, and process capability analysis and some of capability indices. The relationship between different process capability indices and the true mean of the process were represented, and then with the standard deviation (σ ), of achievement of process capability value that can reduce the standard deviation value and improve production out of theoretical con
... Show MoreIn this study, the potential of adsorption of amoxicillin antibiotic (AMOX) from aqueous solutions using prepared activated carbon (AC) was studied. The used AC was prepared from an inexpensive and available precursor (sunflower seed hulls (SSH)) and activated by potassium hydroxide (KOH). The prepared AC was examined for its ability to remove AMOX from aqueous contaminated solutions and characterized with the aid of N2 -adsorption/desorption isotherm Brunauer–Emmett– Teller, scanning electron microscopy, energy-dispersive X-ray spectroscopy and Fourier-transform infrared. Zeta potential of the prepared activated carbon from sunflower seed hulls (SSHAC) were studied in relation to AMOX adsorption. The physical and chemical propert
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