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 work an experimental study is performed to evaluate the thermal performance
of locally made closed loop solar hot water system using a shell and helical coiled tube
heat exchanger as a storage tank. Several measurements are taken include inlet and outlet
temperatures of both collectors and supply water and temperature distribution within the
storage tank. This is beside the water flow rate in both collectors and load cycle. The
main parameters of the system are obtained.
Water has been acknowledged as one of the key issues of humanity in modern society and worldwide economic advancements, especially with the continuing reductions in fresh-water supply. Solar energy, which is abundant as well as widely available in various fields, has the potential to solve the global challenges of long-term freshwater and energy reduction. Researchers are attempting to address the problem in a variety of methods. Due to the fact that solar energy is the foundation for freshwater, several researches have applied it for improving the effectiveness of solar desalination, evaporation, and wastewater treatment. One of the novel methods used for achieving this is known as “hydrogel,” which comes in a variety of forms. As a un
... Show MoreObjectives To assess the feasibility and accuracy of a new prototype robotic implant system for the placement of zygomatic implants in edentulous maxillary models. Methods The study was carried out on eight plastic models. Cone beam computed tomographs were captured for each model to plan the positions of zygomatic implants. The hand-eye calibration technique was used to register the dynamic navigation system to the robotic spaces. A total of 16 zygomatic implants were placed, equally distributed between the anterior and the posterior parts of the zygoma. The placement of the implants (ZYGAN®, Southern Implants) was carried out using an active six-jointed robotic arm (UR3e, Universal Robots) guided by the dynamic navigation coordinate tran
... Show MoreObjectives To quantify the reproducibility of the drill calibration process in dynamic navigation guided placement of dental implants and to identify the human factors that could affect the precision of this process in order to improve the overall implant placement accuracy. Methods A set of six drills and four implants were calibrated by three operators following the standard calibration process of NaviDent® (ClaroNav Inc.). The reproducibility of the position of each tip of a drill or implant was calculated in relation to the pre-planned implants’ entry and apex positions. Intra- and inter-operator reliabilities were reported. The effects of the drill length and shape on the reproducibility of the calibration process were also investig
... Show MoreThe study's primary purpose is to explore an appropriate way of monitoring and assessing water depths using the satellite remote sensing technique of the Al Habbaniyah Lake in Iraq. This research studied the experience-conditions (thresholds) of different bands for multi-temporal satellite image data with different satellite image sensors (Landsat 5-TM, and EO1-ALI) for the same region, to recognize regions of water depths. The threshold values are taken that to separate the Al Habbaniyah Lake to the required depths (shallow, deep, and very deep), as a supervised method. A three-dimension feature space plot had used to represent these regions. The relationship of the mean values of the three separated water regions with all TM and A
... Show MoreThe Ant System Algorithm (ASA) is a member of the ant colony algorithms family in swarm intelligence methods (part of the Artificial Intelligence field), which is based on the behavior of ants seeking a path and a source of food in their colonies. The aim of This algorithm is to search for an optimal solution for Combinational Optimization Problems (COP) for which is extremely difficult to find solution using the classical methods like linear and non-linear programming methods.
The Ant System Algorithm was used in the management of water resources field in Iraq, specifically for Haditha dam which is one of the most important dams in Iraq. The target is to find out an efficient management system for
... Show MoreWith increased climate change pressures likely to influence harmful algal blooms, exposure to microcystin, a known hepatotoxin and a byproduct of cyanobacterial blooms can be a risk factor for NAFLD associated comorbidities. Using both
Breast tumors patients generally have more oxidative stress than normal females. This was clear from a highly significant elevation (P<0.05) in malondialdehyde level in RBCs, serum and tissue of all patients groups with breast cancer as compared with control group. In this study we had found that free radicals in malignant breast tumors were higher than benign tumors, therefore the MDA might be used as a marker for prognosis of the disease.