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.
Pharmaceuticals have been widely remaining contaminants in wastewater, and diclofenac is the most common pharmaceutical pollutant. Therefore, the removal of diclofenac from aqueous solutions using activated carbon produced by pyrocarbonic acid and microwaves was investigated in this research. Apricot seed powder and pyrophosphoric acid (45 wt%) were selected as raw material and activator respectively, and microwave irradiation technique was used to prepare the activated carbon. The raw material was impregnated in pyrophosphoric acid at 80◦C with an impregnation ratio of 1: 3 (apricot seeds to phosphoric acid), the impregnation time was 4 h, whereas the power of the microwave was 700 watts with a radiation time of 20 min. A series o
... Show MoreUsing an electrochemical polymerization technique at room temperature, poly nicotine amide (PNA) was produced from the monomer nicotine amide (NA) in aqueous solution. The structure of polymer layer generated on the stainless steel surface (316 L) (working electrode) is investigated by Fourier Transmission Infrared Region (FT-IR). The anti-corrosion activity of polymer coating on the stainless steel (SS 316 L) is investigated by electrochemical polarization in 0.20M solution of HCl at 293-323K. The graphene -modified polymer film-coated SS had greater protection efficiency (PE percent) when compared to Nano ZnO -modified polymer film-coated SS. For the corrosion process of SS 316 L, kinetic and thermo-dynamic parameters of activatio
... Show MorePetrophysical properties evaluation from well log analysis has always been crucial for the identification and assessment of hydrocarbon bearing zones. East Baghdad field is located 10 km east of Baghdad city, where the southern area includes the two southern portions of the field, Khasib formation is the main reservoir of East Baghdad oil field.
In this paper, well log data of nine wells have been environmentally corrected, where the corrected data used to determine lithology, shale volume, porosity, and water saturation. Lithology identified by two methods; neutron-density and M-N matrix plots, while the shale volume estimated by single shale indicator and dual shale indicator, The porosity is calculated from the three common po
... Show MoreThe educational service one of activities which have great effect in the city life and it's community which considered as an affective instrument for the social and civilized construction and its role in the development of culture and determining the general features of the society. Therefore planning for educational service is considered as a necessary for economical, social and cultural conditions in the Arab community lives in general and the Iraqi community in special. The educational service buildings and distribution forms an insurmountable obstacle in the urban areas. So the balance distribution in Baghdad presents an indication to ensure the equality of educational opportunities besides the correlation of these institutes with th
... Show MoreA new methodology was applied to the synthesis of new imidazolones and oxyazepine derivatives containing imidazo thiazole fused rings. Starting with 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole, which was synthesized using the standard procedure, the Carbaldehyed group was introduced at position 6 of 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole. Then, this 6-carbaldehyed derivative was condensed with different substituted aromatic amines to afford new Schiff bases. The latter were cyclized into new oxazepine and imidazolone derivatives by using phthalic anhydride and glycine, respectively. These new derivatives were characterized by using FT-IR, 1HHNMR, and 13CNMR spectra, as well as examined (evaluated) for anti-bacterial and anti-fungal a
... Show MoreAim of the study: This study's goal was to determine how laser surface alteration affected wettability of injectable thermoplastic acrylic and heat cure acrylic denture base materials. Materials and methods: Injectable thermoplastic acrylic resin (Deflex) and heat cure acrylic (Procryla) were used in this study to produce forty-disc shaped specimens, 20 specimens for each material type. The control group was made up of ten samples of each type of plastic denture base material. The other ten samples were treated with a nano-pulse fiber-optic lens Nd:YAG laser. The results were looked at with the Kruskal-Wallis test and the unpaired t-test (a=.05). Results: Compared to the control groups, the laser-treated groups were more likely to sti
... Show MoreThe aim of this study is to provide an overview of various models to study drug diffusion for a sustained period into and within the human body. Emphasized the mathematical compartment models using fractional derivative (Caputo model) approach to investigate the change in sustained drug concentration in different compartments of the human body system through the oral route or the intravenous route. Law of mass action, first-order kinetics, and Fick's perfusion principle were used to develop mathematical compartment models representing sustained drug diffusion throughout the human body. To adequately predict the sustained drug diffusion into various compartments of the human body, consider fractional derivative (Caputo model) to investiga
... Show MoreAbstract Metabolic syndrome (MS) is a group of clinical and biological abnormalities included risk of insulin resistance , disorders in glucose metabolism , abdominal obesity and abnormal lipid profile these features confer a greater risk of cardiovascular diseases . Anyway, the co-occurrence of diabetes mellitus and metabolic syndrome potentiates the cardiovascular risk associated with each of the two conditions. The present study aimed to determine a relationship between prolactin level in type -2- diabetic Iraqi women and metabolic syndrome, as well to find a relationship between prolactin level and other studied biochemical markers. seventy menopausal diabetic women with metabolic syndrome with age in range (45-50) years were enrolled i
... Show MoreBackground: one of the complications of power bleaching is surface roughness of enamel which increases the possibility of post bleaching teeth discoloration. The aim of the present study is to evaluate the effect of toothpaste containing nano hydroxyapatite, NovaMin and kin sense fluoride on surface roughness of human tooth enamel after laser bleaching with 35% hydrogen peroxide bleaching gel. Materials and Methods: Twenty human enamel incisors were cleaned and their labial surface polished up to #1200, then categorized into four equal groups; first group kept without bleaching as a control group, while the remaining three experimental groups were bleached with 35% hydrogen peroxide, and each group treated with a restore paste containing o
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