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.
We present a reliable algorithm for solving, homogeneous or inhomogeneous, nonlinear ordinary delay differential equations with initial conditions. The form of the solution is calculated as a series with easily computable components. Four examples are considered for the numerical illustrations of this method. The results reveal that the semi analytic iterative method (SAIM) is very effective, simple and very close to the exact solution demonstrate reliability and efficiency of this method for such problems.
Abstract
The aim of the present work is to control of metal buried corrosion by alteration the media method. This method depended on the characteristics of each media. The corrosion rates in different media (soil, sand, porcelanite stone and gravel) for specimens of low carbon steel were measured by two methods weight loss method and polarization method, weight loss measured by buried specimens in these medias separately for 90 days. The polarization method includes preparing of specimen and salt solutions have electrical resistivity equivalent electrical resistivity of these media. The corrosion rate of two method results in (soil > sand> porcelainte stone> gravel). The lower corrosion rate happene
... Show MoreAllah, in his Holy Quran introduced great prophet stories so as to learn from. The greatness of these stories lies in Allah himself being the author. He portrays his characters, lays the plot, defines the tests and Al- Ibtilla, provides ways of being patient, using Duaa to end all hard tests and generously describing the greatness of his rewards to all those who are patient. The purpose of this research is to study selected English prophet stories for children on three levels, the stories ability to convey lessons and Islamic teachings to children who do not speak Arabic, the stories portray the Islamic concept of patience, the teaching and learning styles andstrategies that Allah uses with each prophet. The concept of patience is defined a
... Show MoreNo. Due to their apparently extreme optical to X-ray properties, Narrow Line Seyfert 1s (NLSy1s) have been considered a special class of active galactic nuclei (AGN). Here, we summarize observational results from different groups to conclude that none of the characteristics that are typically used to define the NLSy1s as a distinct group – from the, nowadays called, Broad Line Seyfert 1s (BLSy1s) – is unique, nor ubiquitous of these particular sources, but shared by the whole Type 1 AGN. Historically, the NLSy1s have been distinguished from the BLSy1s by the narrow width of the broad Hb emission line. The upper limit on the full width at half maximum of this line is 2000kms−1 for NLSy1s, while in BLSy1s it can be of several thousands
... Show MorePolyacetal was synthesized from the reaction of PVA with para-methyoxy benzaldehyde. Polymer metal complexwas prepared by reaction with Cu, polymer blend with Chitosan was prepared through the technique of solution casting method.All prepared compounds have been characterized through FT-IR, DSC, SEM as well as the Biological activity. The FT-IR results indicated the formation of polyacetal. The DSC results indicated the thermal stability regarding prepared polymer, polymermetal complex and Chitosan polymer blends. Antibacterial potential related to synthesized polyacetal, its metal complex andChitosan blend against four types of bacteria namely, Staphylococcus aureas, Psedomonas aeruginosa, Bacillus subtilis, Escherichia coli was examined a
... Show MoreThe following dilution 5×10-1, 10-1, 10?2 , 10-3 gm/L for the indigenous isolate of Bacillus thuringiensis bacteria and the commercially isalate were used for experiments against the different stages of fig moth of E.cautella which exposed by filter paper method. The results showed that mortality of larval stages was increased with the increasing concentration of the biocide, in addition to increase in the mortality of the larval stages reached to the highest percentage in the third days of treatment of the larval stage in comparison with the first and second days of exposure. The results also showed that the sensitivity of larval stages was increased in first and second instars while reduced in the last instars .The high percentage
... Show MoreBackground: Radiotherapy, is therapy using ionizing radiation in order to deliver an optimal dose of either particulate or electromagnetic radiation to a particular area of the body with minimal damage to normal tissues. The source of radiation may be outside the body of the patient (external beam irradiation) or it may be an isotope that has been implanted or instilled into abnormal tissue or a body cavity. Called also radiotherapy. The aim of work studies the relationship between the depth dose and the high photon xray energies (6MeV and 10MeV). Patients and methods: in our work, we studied the dose distribution in water phantom given at different depths (zero-18) cm deep at1cm intervals treated with different field size (5×5-,10×1
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