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.
AN Salih, LO Hamza, Ann. For. Res, 2022 - Cited by 2
François Mauriac’s novel The Desert of Love (1949) puts the reader before an experienced sociologist who is skillfully able to analyze the most mysterious human emotions and feelings. The writer's starting point is that people are similar in feelings but different in behavior. He severely criticized the aristocratic class and uncovered its defects and faults.
The novelist presents Courege's family as an example of the aristocratic class. It is a family torn by hatred, selfishness and disagreements due to absence of intimacy and love. This poisoned environment pushes the father and his son, Raymond, to search away for emotional ventures and banned relations
... Show MoreBackground: The irradiation of teeth with a laser results in an interaction between the light and the biological constituents of the dental hard substance, which is converted directly into heat.This thermal effect is the cause of the structural and chemical enamel changes.The combined treatment of topical fluoride agent with laser may increase fluoride uptake, and reduce progression of caries-like lesions. The aim of this study was to measure the uptake of the acidulated phosphate fluoride and sodium fluoride to the buccal and lingual caries-like lesion enamel surfaces before and after irradiated by Nd-YAG laser in comparison with matching control group. Materials and methods: The sample consisted of 30 human healthy upper premolar teeth wh
... Show MoreFour major factories (Petroleum Refineries Company, Detergents Plant, Thermal Power Plant, and Gaseous Power Plant) are located to the north of Baiji City. They release pollutants in form of gases, liquids and solids; they find their way to the surrounding environment. To assess the environmental pollution of the area, 18 samples of surface soil distributed around the industrial establishments were collected and analyzed to determine the concentration of polycyclic aromatic hydrocarbons (PAH) components which are often targets in the environmental checking. Identification and quantification of the 16 PAHs components was accomplished using High Performance Liquid Chromatography (HPLC) had a model Shimadzu LC-10 AVP. The total concentratio
... Show MoreElectro-chemical Machining is significant process to remove metal with using anodic dissolution. Electro-chemical machining use to removed metal workpiece from (7025) aluminum alloy using Potassium chloride (KCl) solution .The tool used was made from copper. In this present the optimize processes input parameter use are( current, gap and electrolyte concentration) and surface roughness (Ra) as output .The experiments on electro-chemical machining with use current (30, 50, 70)A, gap (1.00, 1.25, 1.50) mm and electrolyte concentration (100, 200, 300) (g/L). The method (ANOVA) was used to limited the large influence factors affected on surface roughness and found the current was the large influence f
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Probiotics are live microbes that give many health benefits to human beings and animals, the most studied and commonly used probiotics are Gram-positive bacteria; lactobacilli and bifidobacteria. At nowadays, Lactobacillus spp. constitute more than two-thirds of the total numbers of probiotic species. The present study aimed to characterize Lactobacillus that locally isolated from human mouth and feces as probiotics. A total of three Lactobacillus isolates; Lactobacillus fermentum Lb2, Lactobacillus rhamnosus Lb9, and Lactobacillus paracasei Lb10 were investigated in respect to acid and bile salts tolerance, antibiotics susceptibility, and cell surface hydrophobicity in vitro using bacterial adhesion to hydrocarbons method. In compa
... Show MoreOrphenadrine is an anticholinergic ,antimuscarinic , centrally acting skeletal muscle relaxant .It presents in the form of citrate and HCl salts which are used in treatment of the symptoms of mild Parkinson's disease and also it is used as adjuvant with other drugs in the therapy .
Many trials were made to formulate Orphenadrine citrate as a plain tablet using wet granulation or direct compression technique in order to get a satisfactory formula through studying the effect of various factors such as binders , diluents and disintegrants types .
The best formula was obtained by using Poly Vinyl Pyrolidine (PVP) as a binder also the results indicated that starch and mannitol
... Show MoreBackground: Fast dissolving oral drug delivery system is solid dosage form which disintegrates or dissolves within second when placed in the mouth without need of water or chewing. In present investigation, an attempt has been made to develop oral fast dissolving film of calcium channel blocker lacidipine. Method: Five formulas were prepared by solvent casting method using HPMC (METOLOSE)® as a film forming polymer and evaluated for their physical characteristics such as thickness, weight variation, folding endurance, drug content, disintegration time and in vitro drug release. The compatibility of the drug in the formulation was confirmed by FTIR and DSC studies. Result and Conclusion: The optimized formula F1 showed minimum in vitr
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