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MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivirals against SARS-CoV-2 and that these findings should be followed by further preclinical and clinical trials to determine the safety, usefulness and feasibility of the compounds.

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Publication Date
Wed Sep 01 2021
Journal Name
Civil Engineering Journal
Measuring of Subjective and Objective Aesthetics in Planning and Urban Design
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The article includes the concept of aesthetics through what has been dealt with in the literature by philosophers and researchers who have addressed this concept in an attempt to derive indicators of aesthetics. The article adopted a descriptive and analytical methodology by reviewing recent literature on the concept of aesthetics and its relation to urban planning and design issues. Many subjective and objective aesthetics indicators have been identified, some of which are classified under real aesthetics, and some under fake aesthetics. The indicators were applied to the Kufa Mosque complex and Sahla Mosque complex as a comparative case study. It was found that the indicators of real aesthetics have a higher weight in determining

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
design of cdte photoconductor detector and study of some electrical
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Been manufacturing detector Altosalih optical pattern contact metal semiconductor through deposition poles of aluminum metal on the chips of crystal cadmium Tleraad (CdTe) with directional [111] and growing with laboratory and annealed at a temperature 80c for 30 minutes and eat Study of some electrical properties nailed and scoutNmadj ??????? copper with non ??????? models to see effect Alichoab well research deals impact Alichoab and frequency detector resistance

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Publication Date
Wed Jun 01 2022
Journal Name
Iraqi Journal Of Physics
Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method
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In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban

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Publication Date
Thu Dec 28 2023
Journal Name
The Iraqi Journal Of Veterinary Medicine
Molecular Identification and Phylogenetic Analysis of Salmonella‎ species ‎Isolated from Diarrheal Children and Dogs in Baghdad Governorate, ‎Iraq‎
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This work aimed to use conventional PCR to identify Salmonella‎ spp. that ‎were isolated from diarrheal children and healthy and diarrheic dogs based on four ‎virulence genes, hilA, stn, spvR‎, and marT. Sixteen Salmonella‎ isolates including: 9 ‎isolated from children's diarrhea from three species (S. Typhimurium, S. Enteritidis, S. ‎Typhi) and seven isolated from dogs including (S. Typhimurium, S. Enteritidis, S. ‎Muenchen), were identified primarily by several methods. The PCR products of the 16S ‎rRNA gene were sequenced and examined using BLAST analysis to find differences and ‎similarities between these Iraqi isolates and already-known global strains in order to ‎construct the phylogenetic tree of S.

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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Morphological and Molecular Identification of Limnodrilus Claparede,1862 Species(clitellata: naiDIDAE) IN Tigris River, Baghdad/Iraq
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Sludge worm samples were collected from the Tigers River sediment during the period from November 2018 to June 2019 in Al Sarafiya District/ Baghdad- Iraq. Biometric morphological measurements focusing on the form of penis sheath and chaetal morphology were used for species identification, in addition to molecular analysis by amplification of conserved 18s rRNA encoding gene using ITS1 and ITS4 universal primers.According to the morphological measurement records, the results revealed the existence of Limnodrilus hoffmeisteri Claparede 1862, L. claparedeianus Ratzel, 1868 and L. cervix Brinkhurst 1963. Other two groups of specimens, with short penis sheath, were identified by molecular technology as L

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Publication Date
Mon Jan 01 2018
Journal Name
Pakistan Entomologist
Taxonomic and molecular study of the widow spider genus Latrodectus Walckenaer, 1805 (Araneae: Theridiidae) in Iraq
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The genus Latrodectus Walckenaer, 1805 (Araneae: Theridiidae) is a worldwide distribute genus (Graudins et al., 2001), it includes a group of species commonly referred to as widow spiders. It's considered a taxonomically complex genus as the status of several forms had not been properly evaluated and specific boundaries are not well defined or understood (Levi, 1959; 1967; Garb et al., 2001), therefore, in multiple cases, populations has been uncritically referred to as different taxa. Discriminating between Latrodectus species using morphology has always been problematic (Levi, 1983), it is difficult taxonomically and readily separated from members of other Theridiid genera (Mirshamsi, 2005). The Genus Asagena Sundevall, 1833 was revalidat

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Publication Date
Sun Oct 01 2017
Journal Name
Agriculture (pol'nohospodárstvo)
Molecular detection of ‘<i>Candidatus</i> Phytoplasma australasia’ and ‘<i>Ca.</i> P. cynodontis’ in Iraq
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Abstract<p>The association of phytoplasma was investigated in symptomatic tomato (<italic>Solanum lycopersicum</italic> L.), eggplant (<italic>Solanum melongen</italic> L.), mallow (<italic>Malva</italic> spp.) and Bermuda grass (<italic>Cynodon dactylon</italic> L.) plants exhibiting witches’ broom and white leaf diseases, respectively. Total DNA was extracted from tomato (n=3), eggplant (n=2), mallow (n=2) and Bermuda grass (n=8) samples. Direct polymerase chain reaction (PCR) was performed using P1/P7 primer set, then PCR products were sequenced. Sequences obtained from tomato, eggplant and mallow shared 99% maximum nucleotide identity with phytoplasm</p> ... Show More
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Publication Date
Fri Jun 16 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Formulation and Assessment of Delayed/Slow-Release Diclofenac Sodium Edible Organogel Utilizing Low Molecular Weight Organogelators
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Organogel as a system was to estimate its capacity to delay and slow the drug release in the duodenum. The gelators, 12HSA (12-hydroxystearic acid), span 60. span 40 were used; the castor oil (CO) and anise oil (AO) also represented the liquid phase. To achieve the goal of this work was by using diclofenac sodium (DS). Organogels specifications were by estimating thermal attitude using tabletop rheology and differential scanning calorimetry (DSC). The organogel strength study was by applying oscillatory rheology tests the amplitude sweep and the frequency sweep. Realizing the morphology of the organogel was done utilizing an optical microscope. CO and AO binding capacity was also manifested. The transition temperatures for all organogels

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Publication Date
Wed Apr 01 2020
Journal Name
International Journal Of Pharmaceutical Research
Molecular Interaction in Aqueous Solution of Butanol Isomers at 298.15 K
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Publication Date
Fri Jan 10 2020
Journal Name
International Journal Of Pharmaceutical Research
Molecular Interaction in Aqueous Solution of Butanol Isomers at 298.15 K
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Viscosity (η) of solutions of 1-butanol, sec-butanol, isobutanol and tert-butanol were investigated in aqueous solution structures of ranged composition from 0.55 to 1 mol.dm-3 at 298.15 K. The data of (η/η˳) were evaluated based on reduced Jone - Dole equation; η/η˳ =BC+1. In the term of B value, the consequences based on solute-solvent interaction in aqueous solutions of alcohols were deliberated. The outcomes of this paper discloses that alcohols act as structure producers in the water. Additionally, it has shown that solute-solvent with interacting activity of identical magnitude is in water-alcohol system