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.
Obesity is a risk factor for a number of chronic conditions. Obesity is clinically defined using the body mass index (BMI) as weight in kg divided by (height)2 in m2 correlated with obesity. Currently, genetic markers of obesity are being studied. This study focused on the association between the angiotensin II receptor AGTR1 gene (A1166C) and fat mass and obesity-associated protein also known as alpha-ketoglutarate-dependent dioxygenase (FTO) (rs9939609) in obese children and adolescents patients in Rostov region, Russia. Five-hundreds of Russian nationality child and adolescent were recruited for the obesity-control studies. The relationship between the A1166C polymorphism of the AGTR1 gene in
... Show MoreKE Sharquie, JR Al-Rawi, AA Noaimi, MM Jabir, Iraqi Postgraduate Medical Journal, 2009
S Khalifa E, AR Jamal R, N Adil A, J Munqithe M…, 2009
In this paper, the system of the power plant has been investigated as a special type of industrial systems, which has a significant role in improving societies since the electrical energy has entered all kinds of industries, and it is considered as the artery of modern life.
The aim of this research is to construct a programming system, which could be used to identify the most important failure modes that are occur in a steam type of power plants. Also the effects and reasons of each failure mode could be analyzed through the usage of this programming system reaching to the basic events (main reasons) that causing each failure mode. The construction of this system for FMEA is dependi
... Show MoreA nano manganese dioxide (MnO2) was electrodeposited galvanostatically onto a carbon fiber (CF) surface using the simple method of anodic electrodeposition. The composite electrode was characterized by field emission scanning electron microscopy (FESEM), and X-ray diffraction (XRD). Very few studies investigated the efficiency of this electrode for heavy metals removal, especially chromium. The electrosorption properties of the nano MnO2/CF electrode were examined by removing Cr(VI) ions from aqueous solutions. NaCl concentration, pH, and cell voltage were studied and optimized using the Box-Behnken design (BDD) to investigate their effects and interactions on the electrosorption process. The results showed that the
... Show MoreThe increase globally fossil fuel consumption as it represents the main source of energy around the world, and the sources of heavy oil more than light, different techniques were used to reduce the viscosity and increase mobility of heavy crude oil. this study focusing on the experimental tests and modeling with Back Feed Forward Artificial Neural Network (BFF-ANN) of the dilution technique to reduce a heavy oil viscosity that was collected from the south- Iraq oil fields using organic solvents, organic diluents with different weight percentage (5, 10 and 20 wt.% ) of (n-heptane, toluene, and a mixture of different ratio
... Show MoreHuge efforts are being made to control the spread and impacts of the coronavirus pandemic using vaccines. However, willingness to be vaccinated depends on factors beyond the availability of vaccines. The aim of this study was three-folded: to assess children’s rates of COVID-19 Vaccination as reported by parents, to explore parents’ attitudes towards children’s COVID-19 vaccination, and to examine the factors associated with parents’ hesitancy towards children’s vaccination in several countries in the Eastern Mediterranean Region (EMR).
Abstract
Black paint laser peening (bPLP) technique is currently applied for many engineering materials , especially for aluminum alloys due to high improvement in fatigue life and strength . Constant and variable bending fatigue tests have been performed at RT and stress ratio R= -1 . The results of the present work observed that the significance of the surface work hardening which generated high negative residual stresses in bPLP specimens .The fatigue life improvement factor (FLIF) for bPLP constant fatigue behavior was from 2.543 to 3.3 compared to untreated fatigue and the increase in fatigue strength at 107 cycle was 21% . The bPLP cumulative fatigue life behav
... Show MoreUsing remote sensing technology and modeling methodologies to monitor changes in land surface temperature (LST) and urban heat islands (UHI) has become an essential reference for making decisions on sustainable land use. This study estimates LST and UHI in Salah al-din Province to contribute to land management, Urban planning, or climate resilience in the region; as a result of environmental changes in recent years, LANDSAT Satellite Imagery from 2014- 2024 was implemented to estimate the LST and UHI indexes in Salah al-din Province, ArcGIS 10.7 was use to calculate the indices, and The normalized mean vegetation index (NDVI) was calculated as it is closely related to extracting (LST
The electrocoagulation process became one of the most important technologies used for water treatment processes in the last few years. It’s the preferred method to remove suspended solids and heavy metals from water for treating drinking water and wastewater from textile, diary, and electroplating factories. This research aims to study the effect of using the electrocoagulation process with aluminum electrodes on the removal efficiency of suspended solids and turbidity presented in raw water and optimizing by the response surface methodology (RSM). The most important variables studied in this research included electrode spacing, the applied voltage, and the operating time of the electrocoagulation process. The samples
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