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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
Fri Mar 15 2019
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Theoretical Study of the Energy Flow of a Two Stages Four Generators Adsorption Chiller
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This work is concerned with a two stages four beds adsorption chiller utilizing activated carbon-methanol adsorption pair that operates on six separated processes. The four beds that act as thermal compressors are powered by a low grade thermal energy in the form of hot water at a temperature range of 65 to 83 °C.  As well as, the water pumps and control cycle consume insignificant electrical power. This adsorption chiller consists of three water cycles. The first water cycle is the driven hot water cycle. The second cycle is the cold water cycle to cool the carbon, which adsorbs the methanol. Finally, the chilled water cycle that is used to overcome the building load. The theoretical results showed that average cycle cooling power

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Publication Date
Sun Jan 30 2022
Journal Name
Heat Transfer
Theoretical and experimental investigation of a heat pipe heat exchanger for energy recovery of exhaust air
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Heat pipes and two‐phase thermosyphon systems are passive heat transfer systems that employ a two‐phase cycle of a working fluid within a completely sealed system. Consequently, heat exchangers based on heat pipes have low thermal resistance and high effective thermal conductivity, which can reach up to the order of (105 W/(m K)). In energy recovery systems where the two streams should be unmixed, such as airconditioning systems of biological laboratories and operating rooms in hospitals, heat pipe heat exchangers (HPHEs) are recommended. In this study, an experimental and theoretical study was carried out on the thermal performance of an air‐to‐air HPHE filled with two refrigerants as working fluids, R22 and R407c. The heat pipe he

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline
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Metal complexes of Cu (II), Fe (III) and Mn (II) with Quinaldic acid (L1) and 1, 10-Phenathroline (L2) are synthesized and characterized by standaral physic- chemical procedures (element analysis, metal analysis, FTIR, Uv-Vis, magnetic moment and conductometeric measurements). On the base of these studies, mononuclear and six coordinated octahedral geometry and nonelectrolyte of these complexes have been proposed. The standard heat of formation (?Hºf) and binding energy (?Eb) for the free ligands and their complexes are calculated by using the PM3 method at 273K of Hyperchem.-8 program. The complexes are more stable than their ligands. Moreover, the electrostatic potential of free ligands are measured to investigate the reactive site of th

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Publication Date
Sun Mar 01 2026
Journal Name
Case Studies In Thermal Engineering
Dynamic thermal modelling of energy storage unit based on PCM under single or two-phase flow conditions
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Phase change materials are extensively studied for use in low-, mid-, and high-temperature applications due to their melting and solidification temperatures, latent heat, and thermophysical properties. This work aims to explore the energy stored, or released and their duration for the energy storage unit formed of a phase change material surrounding a tube within which a hot or cold, single or Two-Phase fluid flows, serving as a heat source or sink. The 3D axial transient thermal analysis of the energy storage unit is performed using the finite element method via a MATLAB-developed computer program. The effects of single- or Two-Phase fluid flow on temperature distribution, solidification, melting duration, and energy stored within phase ch

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Publication Date
Wed Jun 16 2021
Journal Name
Biochemical And Cellular Archives
Synthesis, characterization and pharmaceutical studies of schiff base from 2-pyrrolidinone derivative and imidazole-2-carboxaldehyde and corresponding complexes with Metal (||)
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Synthesis, characterization and pharmaceutical studies of schiff base from 2-pyrrolidinone derivative and imidazole-2-carboxaldehyde and corresponding complexes with Metal (||)

Publication Date
Wed Aug 27 2025
Journal Name
Al-salam Journal For Medical Science
Nanotechnology in Molecular Genetics: A literature review
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Nanotechnology extends the limits of molecular diagnostics to the nanoscale. This study describes some of the details of how the body interacts with nanoparticles. Biological tests measuring the presence or activity of selected substances become quicker, more sensitive, and more flexible when certain nanoscale particles are put to work as tags. Particular emphasis is placed on the effects of surface changes on body-borne particles, their transport within the body, and the dose-response effect. Other considerations include the definition of "persistent" in the context of therapy, FDA scientific committees, and the need for nanoparticle tracking. In short, there have been dramatic changes in molecular and genetic research findings, as well as

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Publication Date
Fri Jun 17 2022
Journal Name
International Journal Of Health Sciences
Molecular detection of biofilm coding genes in Staphylococcus aureus
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In accordance with epidemic COVID-19, the elevated infection rates, disinfectant overuse and antibiotic misuse what led to immune suppression in most of the population in addition to genotypic and phenotypic alterations in the microorganisms, so a great need to reevaluate the genetic determinants that responsible for bacterial community (biofilm) has been raised. A total of 250 clinical specimens were obtained from patients in Baghdad hospitals and streaked on Mannitol salt agar medium. The results revealed that 156 isolates appeared as round yellow colonies, indicating that they were mostly identified as Staphylococcus aureus from 250 specimens. The antibiotic resistance pattern of the isolates for methicillin 37.17% (n=58), Amoxic

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Publication Date
Wed Jun 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Molecular Detection of Porphyromonas gingivalis in COVID-19 Patients
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Background:SARS-CoV-2 infection has caused a global pandemic that continues to negatively impact human health. A large group of microbial domains including bacteria co-evolved and interacted in complex molecular pathogenesis along with SARS-CoV-2. Evidence suggests that periodontal disease bacteria are involved in COVID-19, and are associated with chronic inflammatory systemic diseases. This study was performed to investigate the association between bacterial loads of Porphyromonas gingivalis and pathogenesis of SARS-CoV-2 infection. Fifty patients with confirmed COVID-19 by reverse transcriptase-polymerase chain reaction, their age ranges between 20-76 years, and 35 healthy volunteers (matched accordingly with age and sex to th

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Publication Date
Mon Oct 05 2026
Journal Name
Journalnx
Review Article: Impact of Molecular Biology in Life Science
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To study and understand the mechanism of living systems, and how it works, it is quite important to investigate it at molecular level (like genomic, proteomic) as well as the methodologies, and how to apply and imply it on different branch of sciences and how can use it in developing medical diagnosis, treatments, drugs, and increased it in the future. Additionally it can also be applied in forensic techniques, food production and agriculture, as well as genetic profiling. This can be well understand by interfering and combinations of all branches of life sciences such as chemistry, physics, biotechnology, genetic evolution, and minimize the gap between them, this

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Characterization of Derivatives Tetrazoles for Trimethoprim Drug
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The present work involved synthesis of serval new substituted tetrazole via Schiff bases for trimethoprim drug by two steps. The first step involved direct reaction of different ketones and aldehydes with trimethoprim producing the corresponding Schiff bases (1-10), whereas the second step, involved preparation new tetrazoles derivatives (11-20) through reaction of the ready Schiff bases (in the first step) with sodium azidein in dioxin. The prepared compounds were characterized by UV, FT-IR, and some of them by 13C-NMR, 1H-NMR spectroscopy and physical properties.

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