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 city is a built-up urban space and multifunctional structures that ensure safety, health and the best shelter for humans. All its built structures had various urban roofs influenced by different climate circumstances. That creates peculiarities and changes within the urban local climate and an increase in the impact of urban heat islands (UHI) with wastage of energy. The research question is less information dealing with the renovation of existing urban roofs using color as a strategy to mitigate the impact of UHI. In order to achieve local urban sustainability; the research focused on solutions using different materials and treatments to reduce urban surface heating emissions. The results showed that the new and old technologies, produ
... Show MoreSewer sediment deposition is an important aspect as it relates to several operational and environmental problems. It concerns municipalities as it affects the sewer system and contributes to sewer failure which has a catastrophic effect if happened in trunks or interceptors. Sewer rehabilitation is a costly process and complex in terms of choosing the method of rehabilitation and individual sewers to be rehabilitated. For such a complex process, inspection techniques assist in the decision-making process; though, it may add to the total expenditure of the project as it requires special tools and trained personnel. For developing countries, Inspection could prohibit the rehabilitation proceeds. In this study, the researchers propos
... Show MoreHigh-volume traffic with ultra-heavy axle loads combined with extremely hot weather conditions increases the propagation of rutting in flexible pavement road networks. Several studies suggested using nanomaterials in asphalt modification to delay the deterioration of asphalt pavement. The current work aims to improve the resistance of hot mix asphalt (HMA) to rutting by incorporating Nano Silica (NS) in specific concentrations. NS was blended into asphalt mixtures in concentrations of 2, 4, and 6% by weight of the binder. The behavior of asphalt mixtures subjected to aging was investigated at different stages (short-term and long-term aging). The performance characteristics of the asphalt mixtures were evaluated using the Marshall s
... Show MoreThe reaction of poly (vinyl alcohol) (PV A) with Urea in (DMSO) resulted in uerthanised oxim, wr,ich reacted with diacetylmonoxime in a (DY.ISOfmethanol) to give anew type (N2) polymeric bidentate imine oxime ligand [HL], The ligand was reacted with MCh (where M= Co, Cu, and Hg). Under reflux in a (DMF/Methanol) mixture with (I:1) ratio to give Complexes of the general formula [M (T.)2]X, (where M= Co,Hg, Cu). All .:ompouncs have been characterized by spectroscopic methods [IR, U.V.-Vis, A tomi<;absorption] microanalysis along with conductivity measurements, from the above:: data the proposed molecular structure for Co,Cu, and Hg is a distorted. Tetrahedml
In this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation
... Show MoreThis research mainly aims to analyze local development strategy in Baghdad Governance, build the Strategic Model based on the study area's spatial interaction, and achieve the Trinity of Excellence based on the global model of excellence.
This research applied SWOT strategic analysis for the strengths and weaknesses of the internal environment and opportunities and threats of the external environment for the provincial council. In conclusion, the research specifies appropriate alternatives and choosing the best in line with the reality of the Baghdad Provincial Council. Also, the strategic goals in the national plan and the spatial interaction of the development goals,
... Show MoreKE Sharquie, AA Noaimi, GA Ibrahim, AS Al-Husseiny, Our Dermatology Online, 2016 - Cited by 3
In the literature, several correlations have been proposed for hold-up prediction in rotating disk contactor. However,
these correlations fail to predict hold-up over wide range of conditions. Based on a databank of around 611
measurements collected from the open literature, a correlation for hold up was derived using Artificial Neiral Network
(ANN) modeling. The dispersed phase hold up was found to be a function of six parameters: N, vc , vd , Dr , c d m / m ,
s . Statistical analysis showed that the proposed correlation has an Average Absolute Relative Error (AARE) of 6.52%
and Standard Deviation (SD) 9.21%. A comparison with selected correlations in the literature showed that the
developed ANN correlation noticeably
Cutting forces are important factors for determining machine serviceability and product quality. Factors such as speed feed, depth of cut and tool noise radius affect on surface roughness and cutting forces in turning operation. The artificial neural network model was used to predict cutting forces with related to inputs including cutting speed (m/min), feed rate (mm/rev), depth of cut (mm) and work piece hardness (Map). The outputs of the ANN model are the machined cutting force parameters, the neural network showed that all (outputs) of all components of the processing force cutting force FT (N), feed force FA (N) and radial force FR (N) perfect accordance with the experimental data. Twenty-five samp
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