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.
Lost circulation or losses in drilling fluid is one of the most important problems in the oil and gas industry, and it appeared at the beginning of this industry, which caused many problems during the drilling process, which may lead to closing the well and stopping the drilling process. The drilling muds are relatively expensive, especially the muds that contain oil-based mud or that contain special additives, so it is not economically beneficial to waste and lose these muds. The treatment of drilling fluid losses is also somewhat expensive as a result of the wasted time that it caused, as well as the high cost of materials used in the treatment such as heavy materials, cement, and others. The best way to deal with drilling fluid losses
... Show MoreThe performance of a solar cell under sun radiation is necessary to describe the electrical parameters of the cell. The Prova 200 solar panel analyzer is used for the professional testing of four solar cells at Baghdad climate conditions. Voltage -current characteristics of different area solar cells operated under solar irradiation for testing their quality and determining the optimal operational parameters for maximum electrical output were obtained. A correlation is developed between solar cell efficiency h and the corresponding solar cell parameters; solar irradiance G, maximum power Pmax, and production date P. The average absolute error of the proposed correlation is 5.5% for 40 data points. The results also show th
... Show MoreEbastine (EBS) is a non-sedating antihistamine with a long duration of action. This drug has predominantly hydrophobic property causing a low solubility and low bioavailability. Surface solid dispersions (SSD) is an effective technique for improving the solubility and dissolution rate of poorly soluble drugs by using hydrophilic water insoluble carriers.
The present study aims to enhance the solubility and dissolution rate of EBS by using surface solid dispersion technique. Avicel® PH101, Avicel® PH 102, croscarmellose sodium(CCS) and sodium starch glycolate(SSG) were used as water insoluble hydrophilic carriers.
The SSD formulations of EBS were prepared by the solvent evaporation method in different drug: carrier
... Show MoreIn the present work usedNd:YAG laser systems of different output characteristic were employed to study the drilling process of material used in scientific and industrial fields. This material include Manganese hard steel. Our study went into the affecting parameters in drilling of Manganese hard steel by laser. Drilling process is achieved through material absorption of part of the incident laser beam. It is the resultant of interfering both, laser beam and material properties and the focusing conditions of the beam. The results as shown that the increase in the laser pulse energy over the used level has raised the hole diameter, depth and increased the hole taper. In addition to that a hole taper was affected by the laser energy, the fo
... Show MoreSome new cyclic imides are prepared by the reaction of ampicillin drug with different cyclic anhydrides as a first step to form amic acids for ampicillin drug. The second step includes the reaction of prepared amic acids with acetic anhydride and anhydrous sodium acetate with heating in THF as a solvent to give cyclic imide compounds. These compounds are identified by melting points, FT-IR, 1H-NMR, and biological activity
The formation and structural investigation of three new Mannich bases are reported. The synthesis of these compounds was accomplished via a multicomponent one-pot reaction using CaCl2 as a catalyst. The reaction of the benzaldehyde, m-bromoaniline and cyclohexanone or 4-methylcyclohexanone resulted in the formation of L1 and L3, respectively. The synthesis of L2 was achieved by mixing benzaldehyde, o-bromoaniline and cyclohexanone. The isolated compounds were characterised using a range of analytical and spectroscopic techniques. These include; NMR (1H and 13C-NMR), ESMS, FTIR, electronic spectroscopy, microanalyses and melting points. The NMR data for L1 and L2 indicated the presence of one isomer in solutions, on the NMR time scale. How
... Show MoreThree azo compounds were synthesized in two different methods, and characterized by FT-IR, HNMR andVis) spectra, melting points were determined. The inhibitory effects of prepared compounds on the activity of human serum cholinesterase have been studied in vitro. Different concentrations of study the type of inhibition. The results form line weaver-Burk plot indicated that the inhibitor type was noncompetitive with a range (33.12-78.99%).