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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
Mon Dec 28 2020
Journal Name
The Iraqi Journal Of Veterinary Medicine
Serological and Molecular Phylogenetic Detection of Coxiella burnetii in Lactating Cows, Iraq
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This study is carried out to investigate the prevalence of Coxiella burnetii (C. burnetii) infections in cattle using an enzyme-linked immunosorbent assay (ELISA) and polymerase chain reaction (PCR) assay targeting IS1111A transposase gene. A total of 130 lactating cows were randomly selected from different areas in Wasit province, Iraq and subjected to blood and milk sampling during the period extended between November 2018 and May 2019. ELISA and PCR tests revealed that 16.15% and 10% of the animals studied were respectively positive. Significant correlations (P<0.05) were detected between the positive results and clinical data. Two positive PCR products were analyzed phylogenetically, named as C. burnetii IQ-No.5 and C. burnet

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Publication Date
Tue Jan 01 2019
Journal Name
Biochemical And Cellular Archives
Phenotypic and molecular detection of Escherichia coli efflux pumps from UTI patients
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Publication Date
Tue Sep 22 2026
Journal Name
World Academy Of Sciences Journal
Molecular atlas of root dentinogenesis and spatiotemporal signaling pathways: A systematic review
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The present systematic review aimed to combine the evidence on rodent models on molecular regulators of root dentinogenesis across the temporal phases and spatial zones, and evaluate the translation of this map for human dental development and regenerative therapies. A PRISMA 2020‑guided systematic review of experimental studies through the major electronic databases was performed. Data on models, molecules, techniques, spatiotemporal expression and the functional outcomes were extracted. The ARRIVE guidelines and SYRCLE's risk of bias tool were used to assess the risk of bias in animal studies. The evidence form rodent studies supports an organized network that begins with initiation at the cervical loop that requires the downregulation

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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Future of Mathematical Modelling: A Review of COVID-19 Infected Cases Using S-I-R Model
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The spread of novel coronavirus disease (COVID-19) has resulted in chaos around the globe. The infected cases are still increasing, with many countries still showing a trend of growing daily cases. To forecast the trend of active cases, a mathematical model, namely the SIR model was used, to visualize the spread of COVID-19. For this article, the forecast of the spread of the virus in Malaysia has been made, assuming that all Malaysian will eventually be susceptible. With no vaccine and antiviral drug currently developed, the visualization of how the peak of infection (namely flattening the curve) can be reduced to minimize the effect of COVID-19 disease. For Malaysians, let’s ensure to follow the rules and obey the SOP to lower the

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Publication Date
Mon Dec 08 2025
Journal Name
Engineering, Technology &amp; Applied Science Research
Multi-Layer Feedforward Neural Network Modelling of a Kinematics Solution of A 3-DoF Manipulator Robot
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Modeling forward kinematics with neural networks allows for efficient handling of nonlinear relationships and realistic error correction in time-critical applications by relying on accurate training data. This paper presents a Multi-Layer Feed-Forward Neural Network (MLFFNN) to solve the forward kinematics of a 3-DOF robot. The proposed MLFFNN consists of 50 hidden neurons and was trained using 628319 samples to find only the position (x, y, z) of the end-effector. Data were generated by MATLAB, assuming an incremental motion of joints. The joint variables ( , , and ) are the inputs of the NN, which outputs the positions of the end effector (x, y, z) calculated using the Denavit-Hartenberg (DH) method. The results demonstrate that t

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Publication Date
Fri Oct 01 2021
Journal Name
Physica E: Low-dimensional Systems And Nanostructures
In-situ lattice structure analysis in sp2 hybridization of stable carbon isotopes: Precision modelling of temperature
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Publication Date
Fri Oct 17 2025
Journal Name
Journal Of Pharmaceutical Health Services Research
Cost-effectiveness of on-demand rFVIIa vs prophylactic emicizumab in hemophilia a with inhibitors: clinical, QoL, and ICER-based field insights
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Abstract<sec> <title>Objective

To evaluate the cost-effectiveness of emicizumab compared to recombinant activated factor VII (rFVIIa) in Iraqi patients with hemophilia A and inhibitors.

Method

A retrospective cost-effectiveness analysis was conducted on 46 male patients with hemophilia A and inhibitors treated at a public children’s hospital in Baghdad. Data collection was conducted between November 2024 and March 2025. Clinical and economic data were retrospectively collected for a 12-m

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Publication Date
Mon Jun 27 2022
Journal Name
Sustainability
Thermal Properties of Hydrated Lime-Modified Asphalt Concrete and Modelling Evaluation for Their Effect on the Constructed Pavements in Service
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Flexible pavements are subjected to three main distress types: fatigue crack, thermal crack, and permanent deformation. Under severe climate conditions, thermal cracking particularly contributes largely to a considerable scale of premature deterioration of pavement infrastructure worldwide. This challenge is especially relevant for Europe, as weather conditions vary significantly throughout the year. Hydrated lime (HL) has been recognized as an effective additive to improve the mechanical properties of asphalt concrete for pavement applications. Previous research has found that a replacement of conventional limestone dust filler using hydrated lime at 2.5% of the total weight of aggregates generated an optimum improvement in the mec

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Publication Date
Mon Apr 13 2026
Journal Name
Micro And Nanostructures
Numerical modelling of Fabry–Pérot cavities for integrated photonics: Investigating material-dependent tunability via a-Si:H and Si3N4 Bragg mirrors
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This work investigates the use of hydrogenated amorphous silicon (a-Si:H) as a high-refractive-index material for quarter-wave distributed Bragg reflectors (DBRs) in photonic applications. In comparison to Si3N4, a-Si:H enables enhanced optical confinement, broader omnidirectional reflectance, and improved figures of merit, including higher Purcell and quality factors, while minimizing mirror complexity. To evaluate the practical impact of these advantages, a theoretical comparison is conducted between Fabry–Pérot cavities based on a-Si:H/SiO2 and Si3N4/SiO2 DBRs, examining resonance shifts as functions of cavity refractive index (1.0–3.0) and temperature (0–250 °C). The numerical results indicate that Si3N4/SiO2 planar Bragg caviti

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Publication Date
Mon Dec 15 2025
Journal Name
Bionatura Journal: Ibero-american Journal Of Biotechnology And Life Sciences
Fourteen Years of Organic Amendments Enhance Soil Organic Carbon in Semiarid Iraqi Soils: FTIR Spectroscopy, PLS Modelling and RothC Simulations
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Long-term organic amendments are a key strategy to build soil organic carbon (SOC) stocks in semiarid agroecosystems, where low biomass inputs and calcareous parent material constrain carbon accumulation. This 14-year field experiment in central Iraq (2000–2014) evaluated how a gradient of organic matter (OM) additions (0, 1, 2.5, 5, 10, and 20%) affects SOC dynamics, nutrient availability, and soil organic matter composition in clay-dominated, semiarid soils. Surface and subsurface samples (0–30, 30–60, and 60–90 cm) were analysed for SOC, nutrients, and mid-infrared Fourier transform infrared (FTIR) spectra, which were then integrated with Partial Least Squares (PLS) regression and RothC simulations. Moderate OM inputs (5

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