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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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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.

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Publication Date
Fri Apr 26 2024
Journal Name
Annals Of The Romanian Society For Cell Biology
The response of cauliflower growth and yield to organic and chemical fertilizers application and spraying with salicylic acid
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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Isolation and identification of fungi which associated with animal's leather
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The study included the investigation of fungi which associated with heavy animal's leather (Cows and Buffalos) and light (Sheep’s and Goats )through different processing stages (raw hides ,dehairing ,pickling,chrome tanned and stainning or finished stages)there were 10 genera and 25 species in addition to sterile fungi associated with animal leathers which included Alternaria ,Aspergillus,Cladosporium,Fusarium, Mucor , Penicillium , Rhizopus , and Trichoderma .Aspergillus and Penicillium have observed in all leather samples and different processing stages, and that the first time isolate two genera Helminthosporium , Stemphylium form leather for staining stage.

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Publication Date
Sat Sep 01 2018
Journal Name
2018 11th International Conference On Developments In Esystems Engineering (dese)
Sustainability Analysis and Shear Capacity of BubbleDeck Slabs with Openings
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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Association of Aquatic worms and infected snails with Digenean larvae
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Six species of aquatic snails were sorted from three sites, the irrigation canal of Baghdad University campus (S1), River Tigris at Al-Za'afaraniah district / Baghdad(S2) , and River Euphrates at Al-Haideriah district Al-Najaf province(S2). The species included Melanopsis nodosa ;Melanoides tuberculata ; Thaiodaxsas jordani ; Lymnaea auricularia ; Physa acuta and Bellamya bengalensis. The first specis recorded the highest total number and was found in high density in the R. Euphrates site (S3), while the last species was the most widely distributed species, and found in all study sites. The last three species were found in Tigris river (S2) , while the first and last species were collected from the irrigation canal (S1).The result reveal

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Publication Date
Tue Jun 14 2011
Journal Name
Journal Of Education
Synthesis and Characterization Complexes of 2- Thiotolylurea with Matel Salts.
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Complexes of some metal ions with 2-thiotolylurea were prepared in ethanolic medium using (1:1) (Metal : Ligand) ratio yielded series of neutral complexes as the general formula [M(L)Cl2]. The prepared complexes were identified by atomic absorption FT.IR, UV-Visble spectra, molar conductivity and magnetic properties. From the above data the tetrahedral structure was suggested for all complexes.

Publication Date
Fri Jan 14 2022
Journal Name
Comparative Clinical Pathology
Evaluation of mice testosterone and sperm parameters affected with Crocin
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Publication Date
Tue Dec 20 2022
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
SURVEY AND UPDATING CHECKLIST OF DIPTERAN SPECIES WITH FORENSIC IMPORTANCE
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In the present investigation, 24 adult dipteran species with forensic importance belonging to 13 genera and 8 families that were collected from different localities of Iraq. The specimens were identified by different taxonomical keys; in addition the date and localities of collecting specimens were recorded.

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Publication Date
Fri Jan 01 2021
Journal Name
Egyptian Journal Of Chemistry
Microstructure and Dielectric Properties of Polyaniline Doped with Copper Nanoparticles
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Polyaniline (PANI) has been prepared by the oxidation method in order to fabricate it with various concentrations of copper nanoparticles (CuNPs) which produced using the reduction method. Various techniques have characterized pure PANI and PANI doped CuNPs composites, such as fourier transform infrared spectroscopy (FT-IR), X-ray diffraction spectroscopy (XRD), field emission scanning electron microscopy (FE-SEM) and energy dispersive X-ray spectroscopy (EDS), which were provided important information about the structure and morphology of the fabricated polymer nanocomposites. The properties of dielectric permittivity (έ), dielectric loss (ἔ) and electrical conductivity (σ_AC) properties were studied at room temperature versus a range

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Publication Date
Tue May 07 2019
Journal Name
Acm Journal On Emerging Technologies In Computing Systems
Neuromemrisitive Architecture of HTM with On-Device Learning and Neurogenesis
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Hierarchical temporal memory (HTM) is a biomimetic sequence memory algorithm that holds promise for invariant representations of spatial and spatio-temporal inputs. This article presents a comprehensive neuromemristive crossbar architecture for the spatial pooler (SP) and the sparse distributed representation classifier, which are fundamental to the algorithm. There are several unique features in the proposed architecture that tightly link with the HTM algorithm. A memristor that is suitable for emulating the HTM synapses is identified and a new Z-window function is proposed. The architecture exploits the concept of synthetic synapses to enable potential synapses in the HTM. The crossbar for the SP avoids dark spots caused by unutil

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Publication Date
Mon Dec 07 2020
Journal Name
Egyptian Journal Of Chemistry
Microstructure and Dielectric Properties of Polyaniline Doped with Copper Nanoparticles
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