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.
In this study, the photodegradation of Congo red dye (CR) in aqueous solution was investigated using Au-Pd/TiO2 as photocatalyst. The concentration of dye, dosage of photocatalyst, amount of H2O2, pH of the medium and temperature were examined to find the optimum values of these parameters. It has been found that 28 ppm was the best dye concentration. The optimum amount of photocatalyst was 0.09 g/75 mL of dye solution when the degradation percent was ~ 96 % after irradiation time of 12 hours, while the best amount of hydrogen peroxide was 7μl/75 mL of dye solution at degradation percent ~97 % after irradiation time of 10 hours, whereas pH 5 was the best value to carry out the reaction at the highest degradation percent. In additio
... Show MoreThe fall angle of sun rays on the surface of a photovoltaic PV panel and its temperature is negatively affecting the panel electrical energy produced and efficiency. The fall angle problem was commonly solved by using a dual-axis solar tracker that continually maintains the panel orthogonally positioning to the sun rays all day long. This leads to maximum absorption for solar radiation necessary to produce maximum amount of energy and maintain high level of electrical efficiency. To solve the PV panel temperature problem, a Water-Flow Double Glazing WFDG technique has been introduced as a new cooling tool to reduce the panel temperature. In this paper, an integration design of the water glazing system with a dual-axis tracker has been ac
... Show MoreBackground: Bone density is a major factor that affect mini implant primarily stability; no Iraqi studies have evaluated bone density related to mini-implant placement for orthodontic anchorage at age 13 -15 years. The present research aims to evaluate gender, side and site differences in the bone density at various orthodontic implant sites for the maxillary alveolar bone. Materials and methods: Twenty nine individuals (16 males and 13 females) had subjected to clinical examination, then 64-multislice computed tomography scan data were evaluated and bone density was measured in Hounsfield unit at 21 points (9 points for each side and 3 points between the right and left central incisors) . Results: The results obtained showed that there ar
... Show MoreA newly developed analytical method was conducted for the determination of Ketotifen fumarate (KTF) in pharmaceuticals drugs via quenching of continuous fluorescence of 9(10H)-Acridone (ACD). The method was applied using flow injection system of a new homemade ISNAG fluorimeter with fluorescence measurements at ± 90◦ via 2×4 solar cell. The calibration graph was linear in the range of 1-45 mmol/L, with correlation coefficient r = 0.9762 and the limit of detection 29.785 µg/sample from the stepwise dilution for the minimum concentration in the linear dynamic ranged of the calibration graph. The method was successfully applied to the determination of Ketotifen fumarate in two different pharma
... Show MoreCircular thin walled structures have wide range of applications. This type of structure is generally exposed to different types of loads, but one of the most important types is a buckling. In this work, the phenomena of buckling was studied by using finite element analysis. The circular thin walled structure in this study is constructed from; cylindrical thin shell strengthen by longitudinal stringers, subjected to pure bending in one plane. In addition, Taguchi method was used to identify the optimum combination set of parameters for enhancement of the critical buckling load value, as well as to investigate the most effective parameter. The parameters that have been analyzed were; cylinder shell thickness, shape of stiffeners section an
... Show MoreThis study examines the removal of ciprofloxacin in an aqueous solution using green tea silver nanoparticles (Ag-NPs). The synthesized Ag-NPs have been classified by the different techniques of SEM, AFM, BET, FTIR, and Zeta potential. Spherical nanoparticles with average sizes of 32 nm and a surface area of 1.2387m2/g are found to be silver nanoparticles. The results showed that the ciprofloxacin removal efficiency depends on the initial pH (2.5-10), CIP (2-15 mg/L), temperature (20-50°C), time (0-180 min), and Ag-NPs dosage (0.1-1g/L). Batch experiments revealed that the removal rate with ratio (1:1) (w/w) were 52%, and 79.8% of the 10 mg/L of CIP at 60, and 180 minutes, respectively with optimal pH=4. Kinetic models for adsorpti
... Show MoreAl-Aziz's book was chosen as a subject for research as it is one of the important books in the Islamic world in general and the Shafi'i school in particular and its author Imam Abdul Karim bin Mohammed bin Abdul Karim Al-Rafi's, who in the doctrine of the jurisprudence has made prominent lines and left behind invaluable scientific treasures in the service of religion. Its importance is summarized as follows:
1. Being an explanation of the book (brief) of the argument of Islam Imam Ghazali (God's mercy), one of the five books adopted in Shafi'i jurisprudence.
2. His work is Imam Abu al-Qasim al-Rafii known for the brilliance of the investigation and the power of weighting in the doctrine.
3. It is considered an encyclopedia in Sh