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.
The Catharanthus roseus plant was extracted and converted to nanoparticles in this work. The Soxhlet method was used to extract alkaloid compounds from the Catharanthus roseus plant and converted them to the nanoscale. Chitosan polymer was used as a linking material and converted to Chitosan nanoparticles (CSNPs). The extracted alkaloids were linked with Chitosan nanoparticles by maleic anhydride to get the final product (CSNPs-Linker-alkaloids). The pure Chitosan, Chitosan nanoparticles, and CSNPs-Linker-alkaloids were characterized by X-ray diffractometer, and Fourier Transform Infrared spectroscopy. X-ray results show that all samples have an orthorhombic structure with crystallite size in nanodimensions. FTIR spectra prove that
... Show MoreThe gypseous soil may be one of the problems that face the engineers especially when it used as a foundation for hydraulic structures, roads, and other structures. Gypseous soil is strong soil and has good properties when it is dry, but the problem arises when building hydraulic installations or heavy buildings on this soil after wetting the water to the soil by raising the water table level from any source or from rainfall which leads to dissolve the gypsum content. Cement-stabilized soil has been successfully used as a facing or lining for earth channel, highway embankments and drainage ditches to reduce the risk of erosion and collapsibility of soil. This study is deliberate the treatment of gypseous soil by using a mixture
... Show MoreThe objective of this study was to evaluate a natural bio-insecticide manufacturing from Eucalyptus sp. volatile oil. The use of Eucalyptus sp. against the Backswimmer insect Anisops sardea Herrich-Schaeffer, 1849 predatory of larvae of common carp fish, Cyprinus carpio L., in artificial closed ponds in Babylon province represented a new idea in Iraq. The volatile oil of the Eucalyptus sp. was extracted by hot water method using the Clevenger, three concentrations of 250000, 450000 and 650000 ppm with benzyl benzoate as a stabilizer were used, which has a boiling point of 324OC (slow evaporation) at field experiment.The results of field and laboratory experiments of the extracted volatile oil in different concentrations, showed that
... Show MoreCopper Zinc Sulphide (Cu0.5Zn0.5S) alloy and thin films were fabricated in a vacuum. Nano crystallized (CZS) film with thick 450±20 nm was deposit at substrates glasses using thermal evaporation technique below ~ 2 × 10− 5 mbar vacuum to investigated the films structural, morphological and optical properties depended on annealing temperatures ( as-deposited, 423, 523 and 623) K for one hour. The influences annealed temperature on structurally besides morphologically characteristics on these films were investigated using XRD and AFM respectively. XRD confirms the formation a mixed hexagonal phase of CuS-ZnS in (102) direction with polycrystalline in nature having very fine crystallites size varying from (5.5-13.09) nm. AFM analys
... Show MoreThe paper shows how to estimate the three parameters of the generalized exponential Rayleigh distribution by utilizing the three estimation methods, namely, the moment employing estimation method (MEM), ordinary least squares estimation method (OLSEM), and maximum entropy estimation method (MEEM). The simulation technique is used for all these estimation methods to find the parameters for the generalized exponential Rayleigh distribution. In order to find the best method, we use the mean squares error criterion. Finally, in order to extract the experimental results, one of object oriented programming languages visual basic. net was used
Turbidity is a visual property of water that expresses the amount of suspended substances in the water. Its presence in quantities more significant than the permissible limit makes the water undrinkable and reduces the effectiveness of disinfectants in treating pathogens. On this basis, turbidity is used as a basic indicator for measuring water quality. This study aims to evaluate the removal efficiency of AL- Muthanna WTP. Water turbidity was used as a basic parameter in the evaluation, using performance improvement evaluation and data from previous years (2016 to 2020). The average raw water turbidity was 26.7 NTU, with a minimum of 14 NTU, with a maximum of 48 NTU. Water turbidity value for 95% of settling daily reading data was
... Show MoreIn this work, the extraction of glycyrrhizin from Licorice using bulk liquid membrane technique was developed and optimized. The effect of various parameters such as pH of stripping and donor solutions, temperature, stirring speed and kinetic parameters were investigated. Moreover, to study the impact of the polarity of membrane solvent, two types of extraction solvents were used as a membrane solvent: n-Hexane was used as a non-polar solvent and 1-Hexanol was as a polar solvent. The optimum extraction condition was found (95.53%) using 1-Hexanol, rotating speed was 400 rpm, and pH of the acceptor and donor solutions were 8 and 5.5, respectively. The reaction kinetics constants ( and ) for the transport of glycyrrhizin from the donor pha
... Show MoreThis paper presents a newly developed method with new algorithms to find the numerical solution of nth-order state-space equations (SSE) of linear continuous-time control system by using block method. The algorithms have been written in Matlab language. The state-space equation is the modern representation to the analysis of continuous-time system. It was treated numerically to the single-input-single-output (SISO) systems as well as multiple-input-multiple-output (MIMO) systems by using fourth-order-six-steps block method. We show that it is possible to find the output values of the state-space method using block method. Comparison between the numerical and exact results has been given for some numerical examples for solving different type
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