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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
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Molecular Microbiology in Clinical Practice: Current and Future Applications: Molecular Microbiology
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Technological advances have yielded new molecular biology-based methods for the diagnosis of infectious diseases.  The newest and most powerful molecular diagnostic tests are available at regional and national reference laboratories, as well as at specialized centers that are certified to conduct metagenomic testing.  Metagenomic assays utilize advances in DNA extraction technology, DNA sequence library construction, high throughput DNA sequencing and automated data analysis to identify millions of individual strands of DNA extracted from clinical samples.  At present, metagenomic assays are only possible at a small number of special research, academic and commercial laboratories.  Continued research in human and path

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Publication Date
Sun Jun 20 2021
Journal Name
Baghdad Science Journal
Simulation and Modelling of Electricity Usage Control and Monitoring System using ThingSpeak
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Renewable energy technology is growing fast especially photovoltaic (PV) system to move the conventional electricity generation and distribution towards smart grid. However, similar to monthly electricity bill, the PV energy producers can only monitor their energy PV generation once a month. Any malfuntion in PV system components may reduce the performance of the system without notice. Thus, developing a real-time monitoring system of PV production is very crucial for early detection. In addition, electricity consumption is also important to be monitored more frequently to increase energy savings awareness among consumers. Hardware based Internet-of-Thing (IoT) monitoring and control system is widely used. However, the implementation of

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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Theoretical and Experimental Study of Corrosion Behavior of Carbon Steel Surface in 3.5% NaCl and 0.5 M HCl with Different Concentrations of Quinolin-2-One Derivative
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namely 7-Ethyl-4-methyl-1-[(4-nitro-benzylidene)-amino]-1H-quinolin-2-one (EMNQ2O). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G/ 2d, 2p level was carried out to calculate the geometrical structure, physical properties and chemical inhibition chemical parameters, with the local reactivity in order to predict both the reactive centers and to know the possible sites of nucleophilic and electrophilic attacks, in vacuum and two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in (3.5% NaCl)

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Publication Date
Thu May 14 2020
Journal Name
Journal Of Planner And Development
“The role of parametric approach in design highest climatic performance buildings: local housing design patterns as a sample”
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In light of increasing demand for energy consumption due to life complexity and its requirements, which reflected on architecture in type and size, Environmental challenges have emerged in the need to reduce emissions and power consumption within the construction sector. Which urged designers to improve the environmental performance of buildings by adopting new design approaches, Invest digital technology to facilitate design decision-making, in short time, effort and cost. Which doesn’t stop at the limits of acceptable efficiency, but extends to the level of (the highest performance), which doesn’t provide by traditional approaches that adopted by researchers and local institutions in their studies and architectural practices, limit

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Publication Date
Thu Jun 06 2024
Journal Name
Bulletin Of The Iraqi Natural History Meseum
Morphological and molecular study of three species of Acrobeloides (Cobb, 1924) Thorn, 1937(Rhabdida, Cephalobidae) as new record in Iraq
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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Green Engineering
Assessment and modelling of water quality along Al-Gharraf River (Iraq)
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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Materials Science And Chemical Engineering
Extraction and Modelling of Oil from Eucalyptus camadulensis by Organic Solvent
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This work was conducted to study the extraction of eucalyptus oil from natural plants (Eucalyptus camadulensis leaves) by organic solvents. the effects of the main operating parameters were studied; type of solvent (n-hexane and ethanol), time to reach equilibrium, the temperature (45°C to 65°C) for n-hexane and (45°C to 75°C) for ethanol, solvent to solid ratio (5:1 to 8:1 (v/w)), agitation speed (0 to 900 rpm) and the particle size (0.5 to 2.5 cm) of fresh leaves to find the best processing conditions for the achieving maximum oil yield. The concentration of eucalyptus oil in solvent was measured by using UV-spectrophotometer. The results (for n-hexane) showed that the agitation speed of 900 rpm, temperature 65°C with solvent to soli

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Publication Date
Wed May 26 2021
Journal Name
Communications In Mathematical Biology And Neuroscience
Modelling and stability analysis of the competitional ecological model with harvesting
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The interplay of predation, competition between species and harvesting is one of the most critical aspects of the environment. This paper involves exploring the dynamics of four species' interactions. The system includes two competitive prey and two predators; the first prey is preyed on by the first predator, with the former representing an additional food source for the latter. While the second prey is not exposed to predation but rather is exposed to the harvest. The existence of possible equilibria is found. Conditions of local and global stability for the equilibria are derived. To corroborate our findings, we constructed time series to illustrate the existence and the stability of equilibria numerically by varying the different values

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Publication Date
Sat Jan 23 2016
Journal Name
Computer Science & Information Technology ( Cs & It )
Modelling Dynamic Patterns Using Mobile Data
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Publication Date
Fri Jan 01 2016
Journal Name
Ssrn Electronic Journal
Human Mobility Patterns Modelling Using Cdrs
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