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.
This work introduces a newly synthesized triazole derivative, 5-([(2-furanyl)methyl]-thiomethyl)-4-(naphtha-2-yl)-3-hydroxyl-4H-1,2,4-triazole (FTNT), as an effective corrosion inhibitor for carbon steel A106 G/B in 0.1 M HCl solution. The structure of the novel derivative was confirmed by FTIR, 1 H NMR, and 13 C NMR spectra. Potentiodynamic polarization measurements reveal that FTNT markedly suppresses corrosion, with inhibition efficiency reaching 81.6% at 600 ppm. Thermodynamic analysis indicates spontaneous, physisorption/chemisorption-augmented adsorption of FTNT on the steel surface, best described by the Freundlich isotherm. Atomic force microscopy (AFM) surface examination demonstrated that a protective FTNT coating precipitated on
... Show MoreBackground: C-reactive protein (CRP) is an acute phase protein that its plasma levels increase after trauma or surgery so it is used as an indicator for the level of inflammation after surgery. The objective of this study is to investigate pre- and post-operative levels of CRP in three types of oral surgical interventions (Apicoectomy, Impaction, and Impacted teeth exposure). Materials and Methods: A total number of (48) healthy individuals aged (20-60) years who needed oral surgical intervention for either (removal of impacted third molars, exposure of an impacted canine, or Apicoectomy). A 4ml venous blood was obtained from each patient at two occasions (pre-operatively at the day of operation and post-operatively after 48 hours), then ce
... Show MoreSoil 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 MoreThis study is pointed out to estimate the effectiveness of two solvents in the extraction and evaluating the active ingredients and their antioxidant activity as well as anti-cancer efficiency. Therefore, residues from four different Brassica vegetables viz. broccoli, Brussels sprout, cauliflower, and red cherry radish were extracted using two procedures methods: methanolic and water crude extracts. Methanol extracts showed the highest content of total phenolic (TP), total flavonoids (TF), and total tannins (TT) for broccoli and Brussels sprouts residues. Methanolic extract of broccoli and Brussels sprouts residues showed the highest DPPH· scavenging activity (IC50 = 15.39 and 18.64 µg/ml). The methanol and water ex
... Show MoreThis research includes the synthesis, characterization, and investigation of liquid crystalline properties of new rod-shaped liquid crystal compounds 1,4- phenylene bis(2-(5-(four-alkoxybenzylidene)-2,4-dioxothiazolidin-3- yl)acetate), prepared thiazolidine-2,4-dione (I) by the thiourea reaction with chloroacetic acid and water in the presence of the concentrated hydrochloric acid. The n-alkoxy benzaldehyde (II)n synthesized from the reacted 4- hydreoxybenzaldehyde and n-alkyl bromide with potassium hydroxide, and then the compound (I) was reacted with (II)n in the presence of piperidine to produce compounds (III)n. Also, hydroquinone was converted into a corresponding compound (IV) by refluxing with two moles of chloracetyl chloride in pyr
... 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.
In today's digital era, the importance of securing information has reached critical levels. Steganography is one of the methods used for this purpose by hiding sensitive data within other files. This study introduces an approach utilizing a chaotic dynamic system as a random key generator, governing both the selection of hiding locations within an image and the amount of data concealed in each location. The security of the steganography approach is considerably improved by using this random procedure. A 3D dynamic system with nine parameters influencing its behavior was carefully chosen. For each parameter, suitable interval values were determined to guarantee the system's chaotic behavior. Analysis of chaotic performance is given using the
... Show MoreThe formal investigation of the interior spaces of the residential bedrooms for children with autism is one of the basic tasks that should be known by the interior designer. Achieving an atmosphere compatible with his health condition, which contributes to generating a sense of spatial intimacy through the design dimension provided by the interior designer and his tireless endeavor to meet the needs of the child in an internal environment that achieves the functional dimension and spiritual approaches that enhance the child’s sense of spatial belonging and contribute to improving his mood and this positively reflects on his behavior and social integration. The current research has reached the most important design criteria that must be
... Show MoreSolar 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
the student of the structure of the city and its constituent elements will clearly sense the invisible relationships that underlie the different forms of urban activity, which in turn are defined by the generality of the urban patterns in that city, which will vary clearly according to the location in the city. These relations will be embodied in their true form in the interactions between the different uses of the earth, and the change that will result from their regularity in the form of entities in independent groups, which may share with each other a component of it.
Therefore, the process of controlling the functional interactions between the uses of the urban land and the awareness of t