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.
Soil compaction is one of the most harmful elements affecting soil structure, limiting plant growth and agricultural productivity. It is crucial to assess the degree of soil penetration resistance to discover solutions to the harmful consequences of compaction. In order to obtain the appropriate value, using soil cone penetration requires time and labor-intensive measurements. Currently, satellite technologies, electronic measurement control systems, and computer software help to measure soil penetration resistance quickly and easily within the precision agriculture applications approach. The quantitative relationships between soil properties and the factors affecting their diversity contribute to digital soil mapping. Digital soil maps use
... Show MoreA monthly correlation between urban vegetation growth and potential evapotranspiration (PET) is needed for better knowledge of controlling water resources and organized irrigation processes. This study aims to explore their relationship within an urban area like Baghdad, using a linear regression model to derive a best-fit line drawn in a scatterplot on a monthly time scale. Based on two different monthly data sources: weather variables (e.g., air temperature, solar radiation, and relative humidity) and Sentinel-2 satellite imagery of 2 years, 2018 and 2021, this study presented the interannual variations of PET and normalized difference vegetation index (NDVI). The choice of these ye
Solar photovoltaic (PV) has many environmental benefits and it is considered to be a practical alternative to traditional energy generation. The electrical conversion efficiency of such systems is inherently limited due to the relatively high thermal resistance of the PV components. An approach for intensifying electrical and thermal production of air-type photovoltaic thermal (PVT) systems via applying a combination of fins and surface zigzags was proposed in this paper. This research study aims to apply three performance enhancers: case B, including internal fins; case C, back surface zigzags; and case D, combinations of fins and surface zigzags; whereas the baseline smooth duct rep
Background: Infection with Toxoplasma gondii (T. gondii) leads to activation of T-helper cells (Th-1 and Th-2) which are involved in the synthesis and release of different cytokines which may lead to endothelial dysfunction. Objectives: To evaluate the endothelial function in patients with acute toxoplasmosis. Methods: This case-control study involved 31 patients with toxoplasmosis aged 19 - 47 years matched with 20 healthy subjects. Anti-T. gondii antibody (IgG, IgM, IgA) was determined by direct antigen-antibody reaction. Interleukin-6(IL-6), endothelin-1 (ET-1) and human malondialdehyde (MDA) serum levels were measured. Results: IgM, IgG and IgA levels were high in the infected patients compared with controls (P < 0.01). Furthermore, IL-
... Show MoreShear lag is the phenomenon that occurs when a supported slender member undergoes deformation from lateral loading, causing in-plane non-uniform distribution of stresses that results in reducing the member’s minimum strength capacity. This paper investigates the behaviour of shear distribution in steel I-section and box girders when subjected to both static and impact loadings. Three-dimensional finite element analysis models were prepared in Strand7 and validated against experimental results providing a basis for further comparison research into shear lagging effects. A parametric study was conducted comparing the effects of impact loading through certain specified velocities at the midspan of restrained ends. It provided new ins
... Show MoreIn this work four complexes of antimony were prepared ,Na[SbO(gly)2],Na[SbO(Asp)2],Na[SbO(Tyrosin)2], Na [SbO(phen alanin)2]. by reaction SbOCl with salts amino acids identifiefid these complexes by FTIR ,their conductivity was measured and also their biological activity against two types of bacteria was studied ,they were biologically active.
Premature degradation is the problem of maxillofacial silicones, significantly affected by ultraviolet exposure, contributing to silicones photodegradation. Degradation necessitates frequent replacement of prostheses that increase the total cost of rehabilitation.
This study evaluated the effect of bisoctrizole on the ultraviolet absorption properties of silicone material and the stability of this absorption over time. Also, the bisoctrizole effect on the surface roughness of silicone was evaluated.
The paradigm and domain of data security is the key point as per the current era in which the data is getting transmitted to multiple channels from multiple sources. The data leakage and security loopholes are enormous and there is need to enforce the higher levels of security, privacy and integrity. Such sections incorporate e-administration, long range interpersonal communication, internet business, transportation, coordinations, proficient correspondences and numerous others. The work on security and trustworthiness is very conspicuous in the systems based situations and the private based condition. This examination original copy is exhibiting the efficacious use of security based methodology towards the execution with blockchain
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