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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
Thu Dec 06 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Impact of Osteocalcin Level on Vascular Calcification in Type 2 Diabetics in Relation to Fibroblast Growth Factor-23(FGF-23)
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The present study aimed to assess the potential impact of serum concentration of undercarboxylated osteocalcin (the active form of osteocalcin) and fibroblast growth factor-23 on the incidence of cardiovascular diseases in type 2 diabetics with carotid artery calcification and the possible association with metabolic changes in relation to glucose and minerals homeostasis.

This study included 52 men with carotid artery calcification type 2 diabetes mellitus. These patients were categorized; as follows: group A includes 30 patients who had cardiovascular disease and group B includes 22 patients who had no cardiovascular disease. These groups were compared with 25 apparently healthy control (Group C). 

It has been shown

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Publication Date
Sun Jul 08 2018
Journal Name
Journal Of Global Pharma Technology
Association of Insulin-Like Growth Factor 2 Apa 1 A820G (rs680) Polymorphism with Thyroid Dysfunction in a Sample Iraqi Patien
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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of <i>p</i>-Chloronitrobenzene to <i>p</i>-Chloroaniline Mediated by γ-Mo<sub>2</sub>N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Wed Jan 25 2012
Journal Name
Synthesis, Characterization And Antibacterial Activities Of Some Metal (ii) Heterocyclic Polyamine Complexes With 6,6'-(1,4-phenylenebis(azanediyl) Bis(2- Amino-6-methyl-6h-1,3-oxazin-4-ol) Ligand.
Synthesis, characterization and Antibacterial activities of some metal (II) heterocyclic polyamine complexes with 6,6'-(1,4-phenylenebis(azanediyl) bis(2-amino-6-methyl-6H-1,3-oxazin-4-ol) ligand.
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Publication Date
Mon Oct 01 2012
Journal Name
Al–bahith Al–a'alami
Skills of Media Marketing of the Public Relations Staff: (University of Baghdad as a Model)
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Departments and offices of public relations and media in any institution or company is the most important departments that reflect the results of their work negatively or positively on their reputation. This goes beyond the trust and credibility that its internal and external audiences will give it. Where such matter requires the staff, working in these departments and offices, to have communication skills that qualify them to do the role of marketing the communication message. Yet, the communication skills of public relations and media staff vary from person to person depending on the communication position. This skill has two criteria: Achieving the communication goal and the speed in achieving it as a number of skills

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Publication Date
Mon Jan 01 2024
Journal Name
Cytokine
Evaluation of IL-8, nitric oxide and macrophage inhibitory factor as clinical circulatory markers in patients with cutaneous leishmaniasis, before and during sodium stibogluconate treatment
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The clinical spectrum of cutaneous leishmaniasis (CL), an intracellular parasitic pathogen, ranges from a single sore healing to chronic crusty lesions with a manifestation of treatment resistance. The complicated interaction between Leishmania bodies and the early immune response, including innate and adaptive mechanisms, determines the evolution of nodules. This study examined the levels of the chemoattractant interleukin 8 (IL-8), pro-inflammatory nitric oxide (NO), and immunoregulatory macrophage inhibitory factor (MIF) in the serum of subjects recently diagnosed with cutaneous leishmaniasis, in parallel with patients being monitored during consecutive sodium stibogluconate (Pentostam) treatment. A total of 161 serum samples of newly di

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Publication Date
Thu Jul 24 2025
Journal Name
Desalination And Water Treatment
Removal of lead, cadmium, and copper from wastewater using Cinnamon bark waste to introduce it as a value-added product: Removal, kinetics and thermodynamics study
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Publication Date
Sun Dec 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal Of Dissolved Cadmium Ions from Contaminated Wastewater using Raw Scrap Zero-Valent Iron And Zero Valent Aluminum as Locally Available and Inexpensive Sorbent Wastes
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The current study was to examine the reliability and effectiveness of using most abundant, inexpensive waste in the form of scrap raw zero valent aluminum ZVAI and zero valent iron ZVI for the capture, retard, and removal of one of the most serious and hazardous heavy metals cadmium dissolved in water. Batch tests were conducted to examine contact time (0-250) min, sorbent dose (0.25-1 g ZVAI/100 mL and 2-8 g ZVI/100 mL), initial pH (3-6), pollutant concentration of 50mg/L initially, and speed of agitation (0-250) rpm . Maximum contaminant removal efficiency corresponding to (90 %) for cadmium at 250 min contact time, 1g ZVAI/ 6g ZVI sorbent mass ratio, pH 5.5, pollutant concentration of 50 mg/L initially, and 250 rpm agitation speed wer

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Publication Date
Wed Sep 15 2021
Journal Name
Al-academy
Applying the substance-field model mechanism to problem solving in industrial product design: محمد علي حسين القيسي
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  Problem solving methods and mechanisms contribute to facilitating human life by providing tools to solve simple and complex daily problems. These mechanisms have been essential tools for professional designers and design students in solving design problems.
This research dealt with one of those mechanisms, which is the (the substance-field model model), as it has been mentioning that this mechanism is characterized by the difficulty of its application, which formed the main research problem. In home gardens (the sub-problem of research), an analysis of this problem was applied and then a solution was found to address it. The researcher used the 3dsmax program to implement the proposed design.
The most important research res

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Publication Date
Tue Sep 04 2018
Journal Name
Al-khwarizmi Engineering Journal
Modified Elman Neural-PID Controller Design for DC-DC Buck Converter System Based on Dolphin Echolocation Optimization
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This paper describes a new proposed structure of the Proportional Integral Derivative (PID) controller based on modified Elman neural network for the DC-DC buck converter system which is used in battery operation of the portable devices. The Dolphin Echolocation Optimization (DEO) algorithm is considered as a perfect on-line tuning technique therefore, it was used for tuning and obtaining the parameters of the modified Elman neural-PID controller to avoid the local minimum problem during learning the proposed controller. Simulation results show that the best weight parameters of the proposed controller, which are taken from the DEO, lead to find the best action and unsaturated state that will stabilize the Buck converter system performan

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