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.
In this work, PAni nanofibers (NFs) are successfully synthesized via hydrothermal method. The structural, surface morphological, optical, electrical and H2S gas sensing properties have been investigated for PAni thin films deposited by spin coating technique. The XRD pattern reveals crystalline nature of PAni NFs with crystallite size of 9.2 nm. The SEM image of Polyaniline clearly indicates that the polymer possesses nanofiber like structure. The optical properties show that the optical energy gap follows allowed direct electronic transition calculated using Tauc’s equation. Intense hotoluminescence (PL) peaks at 309, 340 and 605 nm are observed. The electrical properties such as D.C. conductivity and Hall effect have been studied wher
... Show MoreRandom throwing of industrial waste has a significant impact on the environment unless it takes into account the conditions of engineered destroying and/or re-used. Taking the advantage of re-using waste materials in engineering projects represents a well-planned project in order to resolve a lot of engineering problems for some difficult soils. The objective of this study was to evaluate the capability and effects of Rubber Shreds (RS) from scrap torn belts towards improving the shear strength of soft clay. A direct shear tests were conducted on soft clay-RS mixture. The following parameters were investigated to study the influence of RS content, water content, normal stress, and dilation ratio. From experimental test results it was fou
... Show MoreIraqi siliceous rocks were chosen to be used as raw materials in this study which is concern with the linear shrinkage and their related parameters. They are porcelinite from Safra area (western desert) and Kaolin Duekla, their powders were mixed in certain percentage, to shape compacts and sintered. The study followed with thermal and chemical treatments, which are calcination and acid washing. The effects on final compact properties such as linear shrinkage were studied. Linear shrinkage was calculated for sintered compacts to study the effects of calcination processes, chemical washing, weight percentage, sintering processes, loading moment were studied on this property where the compacts for groups is insulating materials.
Linear
Optical properties of Rhodamine-B thin film prepared by PLD
technique have been investigated. The absorption spectra using
1064nm and 532 nm laser wavelength of different laser pulse
energies shows that all the curves contain two bands, B band and Q
bands with two branches, Q1 and Q2 band and a small shift in the
peaks location toward the long wavelength with increasing laser
energy. FTIR patterns for Rhodamine-B powder and thin film within
shows that the identified peaks were located in the standard values
that done in the previous researches. X-ray diffraction patterns of
powder and prepared Rhodamine-B thin film was display that the
powder has polycrystalline of tetragonal structure, while the thin film
Purpose To extract the lower anterior teeth, the oral surgeon needs to anesthetize the pulpal tissue of the accused tooth and the surrounding tissues. The lingual nerve innervates the lingual soft tissue to the lower teeth, this nerve usually anesthetized alongside the inferior alveolar nerve by a block technique. However, the lingual tissue of the lower anterior teeth usually anesthetized by either infiltration or periodontal ligament injection (PDL) techniques. This study was intended to compare between these two techniques. Methods Forty-eight teeth were extracted from 24 patients. Non-adjacent two lower anterior teeth in the same patient were selected. The lingual soft tissue in one of them was anesthetized by PDL injection technique wh
... Show MoreLittoral and benthic invertebrates from Roundwood Reservoir System were sampled. Oligochaetes and molluscs were the dominant organisms in the littoral and benthic areas Trichopterans and chironomids were the most abundant insect groups. Scuba diving samples reinforced that view. Other groups of macroinvertebrates were poorly represented. Vertical and horizontal hauls of zooplankton revealed that there were twelve species of zooplankton present. Daphnia hyalina Leydig and Bosmina coregoni Baird were the two dominant species.
The present study aims to explore determinants of entrepreneurial behavior from perspective of social theory. It is based on model notions of (Tyler & Blader, 2003) which have focused on studying role of positively personal and social identity in motivating employees to practicing desired behavior which serves the organization in which they work. Based on these notions and previous literature, study model were built. This model explains the relationship between status judgments (perceived internal respect and perceived external prestige) and entrepreneurial behavior. It includes three main hypotheses. The first and second hypothesis are concerning the relationship between status judgmen
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