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.
Face Identification system is an active research area in these years. However, the accuracy and its dependency in real life systems are still questionable. Earlier research in face identification systems demonstrated that LBP based face recognition systems are preferred than others and give adequate accuracy. It is robust against illumination changes and considered as a high-speed algorithm. Performance metrics for such systems are calculated from time delay and accuracy. This paper introduces an improved face recognition system that is build using C++ programming language with the help of OpenCV library. Accuracy can be increased if a filter or combinations of filters are applied to the images. The accuracy increases from 95.5% (without ap
... Show MoreThis research aims to prepare an (Al-CdSe0.8Te0.2-Al) capacitor and study the alternating electrical properties of it at room temperature, and study the possibility of using these films in electronical applications. The A.C. conductivity of as-deposited films have been measured in the frequency range (f =100Hz-400KHz), and it has shown that A.C. conductivity ( σa.c ) increases with the frequency increasing. The study of the variation of each of the capacitance and real part of the dielectric constant (Єr ) with frequency has shown that their values decrease with frequency increasing. The study of the variation of each of the imaginary p
... Show MoreKaolin ceramic compacts sintered at various temperatures are investigated to correlate their microstructure with their acoustic parameters. Pulse velocity , attenuation coefficient, and quality factor values are ducts from ultrasonic attenuation measurements, moreover, the dynamical mechanics parameters( Young and shear modules) exhibited an explicit relationship with the acoustic quality factor.inturn are related to the microstructure which is heavily affected by the sintering mechanism.
Five rice (Oryza sativa L.) cultivars (N22, Amber, Moroberekan, Kinandang Patong, and Azucena) underwent path coefficient analysis across three plant spacings (15 cm × 15 cm, 20 cm × 20 cm, and 25 cm× 25 cm) in the summer of 2017 at the College of Agricultural Engineering Sciences, University of Baghdad, Al-Jadriya, Iraq. The experiment proceeded in a randomized complete block design (RCBD) with a split-plot arrangement and three replications. The main plots included three planting distances, and the subplot comprised five varieties. The traits studied were plant height, flag leaf area, number of tillers, panicle number, length and branches, grains per panicle, 1000-grain weight, and the percentage of unfilled grains. The results
... Show MoreThe research is concerned about studying the absorption spectrum of the solution coumarin dye C47. The chloroform solvent was used with C47 dye in three different concentrations 10-4, 10-5 and 10-6 M. The laser dye solution was prepared by dissolving the required amount of dye in chloroform alcohol, while studying absorption spectrum before and after irradiation with gamma ray by cobalt-60 source 60Co at exposure time, which are 0, 4, 6 and 18 hours with different absorbed doses 0, 136, 204 and 612 Gy. The results show that red shift in the absorption spectrum was increased by increasing the concentration of laser dye solutions , while the increase of gamma dose led to increase the red shift after irradiation, as the exposure period and irr
... Show MoreThe research tackled to solve Sudoku grid problem 9 ×9 , one of artificial intelligence problems. This problem has many of solutions in search space to generate Sudoku grid by using magic square of odd order as 3. This research concludes solution by proposed heuristic algorithm from magic square of odd order as 3 and no given numbers (from 1 to 9) in each cell of nine Sudoku grid cells in starting of problem solution, this is not similar the solution in old classic methods to generate all sub grids in Sudoku grid. The experimental results in this paper show the easily implementation to solve the problem to manage without manual method, additional to position of numbers (1, 2,..9) in center of each sub grid in Sudoku grid
... Show MoreStool speeimens were collected from pati nts who presented for various medical c:omplaints in out patien.t Laboratories (The Central Health Laboratories / Baghdad,). Every ,$pecim-en wa:s examined by Conventional m jcroscopic exatninatitnl (CME) ·and te.§t d, by IgG ELISA kit.
Antibody against d1e Entamoeba histolylica, det cted by ELISA, has ·the potential to become a vah,mble adjunct to blood diagn9stics and make it more affective, .although there is no repJacement fo'e the
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... Show MoreThe study aims to evaluate the removal of sulfur content from Iraqi light naphtha produced in Al-Dora refinery by adsorption desulfurization DS technique using modified activated carbon MAC loaded with nickel Ni and copper Cu as single binary metals. The experiments were carried in a batch unit with various operating parameters; MAC dosage, agitation speed, and a contact time of 300 min at constant initial sulfur concentration 155 ppm and temperature. The results showed higher DS% by AC/Ni-Cu (66.45)% at 500 rpm and 1 g dosage than DS (29.03)% by activated carbon AC, increasing MAC dosage, agitation speed, and contact time led to increasing DS% values. The adsorption capacity of MAC results was recorded (16, 15, and 20) mg sulfu
... Show MoreSeveral azo dyes were synthesized through coupling reaetion of some substituted phenols and B.naphthol with diazonium salt of 2- amino-1,3-4- thiadiazol -5- thiol. All the synthesized compounds during this work were characterized using some speetral data (F.TIRand UV)andM.P . 2-[4 --Hydroxy napthyl-azo ] -1,3,4-Thiadiazol -5-Thiol • 2- [2-- hydroxy –4- NO2 – phenyl- azo]- 1,3,4 - Thiadiazol –5-Thiol. • 2- [3--Amino-4-Hydroxy phenyl –azo]-1,3,4 - Thiadiazol –5-Thiol. . • 2-[2--Amino-4-Hydroxy phenyl -azo]-1,3,4 - Thiadiazol –5-Thiol . • 2- [3--Amino-6- Hydroxy phenyl -azo]-1,3,4 - Thiadiazol –5-Thiol. • 2-[2-- Hydroxy- 5 – chloro – Pheny - azo]- 1,3,4 - Thiadiazol –5-Thiol . • 2- [4-- Hydroxy phenyl -azo] -1,
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