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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 Aug 19 2024
Journal Name
Chemical Papers
In vitro and in silico evaluation of 4'-hydroxy-[1,1'-biphenyl]-4-carbohydrazide Schiff base and oxadiazole derivatives targeting EGFR allosteric site
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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
Simplified Novel Approach for Accurate Employee Churn Categorization using MCDM, De-Pareto Principle Approach, and Machine Learning
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Churning of employees from organizations is a serious problem. Turnover or churn of employees within an organization needs to be solved since it has negative impact on the organization. Manual detection of employee churn is quite difficult, so machine learning (ML) algorithms have been frequently used for employee churn detection as well as employee categorization according to turnover. Using Machine learning, only one study looks into the categorization of employees up to date.  A novel multi-criterion decision-making approach (MCDM) coupled with DE-PARETO principle has been proposed to categorize employees. This is referred to as SNEC scheme. An AHP-TOPSIS DE-PARETO PRINCIPLE model (AHPTOPDE) has been designed that uses 2-stage MCDM s

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Publication Date
Fri Jan 01 2021
Journal Name
Chemical Science
Stalling chromophore synthesis of the fluorescent protein Venus reveals the molecular basis of the final oxidation step
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Fluorescent proteins (FPs) have revolutionised the life sciences, but the chromophore maturation mechanism is still not fully understood. Here we photochemically trap maturation at a crucial stage and structurally characterise the intermediate.

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Publication Date
Fri Oct 10 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of Periodontal Therapy on Serum and Salivary Interleukin-2 Levels in Chronic Periodontitis
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Background: Interleukine-2 is a multifunctional cytokine, considered a central regulator of host resistance against a variety of pathogens and has been recently demonstrated to exert an active role in the pathogenesis of periodontal diseases. The purpose of this study was to evaluate the effect of scaling and root planning on level of IL-2 in serum and saliva of patients with chronic generalized periodontitis, in relation to clinical parameters. Materials and Methods: A total of 50 subjects were enrolled, of which 25 had chronic generalized periodontitis and 25 periodontally healthy subjects as control. The clinical parameters included: gingival index, pocket probing depth, clinical attachment level and bleeding on probing. The level of

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Assessment of Inflammasome Activity in Type 2 Diabetes Mellitus and Simple Obesity: Comparative Study
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Inflammasome is a multiprotein oligomer complex which is the precursor procaspase-1 and is a component of the innate immune system so that this study aimed to determine the serum levels of interleukin-1? and 18 in patients with T2D and simple obesity in an attempt to clarify the role of inflammasome in these disorders.Twenty five known cases of T2D, twenty four patients with simple obesity and twenty healthy subjects were randomly recruited from AL-Kindy Teaching Hospital in Baghdad to enroll in this study. All the data about the demographic characteristics and anthropometric measurements were determined in all patients, also the C-reactive protein and serum interleukin (IL)-1? and IL-18 levels were obtained from each patient. The results s

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Publication Date
Tue Aug 05 2014
Journal Name
International Journal Of Engineering Sciences & Research Technology
Synthesis and Characterization of Some New Metal Complexes 2-(4-nitrophenyl azo)-2,4- dimethylphenol.
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The Ligand 2-(4-nitrophenyl azo)-2,4-dimethylphenol derived from 4-nitroaniline and 2,4-dimethylphenol was synthesized. The prepared ligand was identified by FT-IR and UV-Vis spectroscopic techniques. Treatment of the ligand with the following metal ions ( CuII , ZnII ,CdII and HgII) in aqueous ethanol with a 1:2 M:L ratio. Characterization of these compounds has been done on the basis of FT-IR and UV-Vis, as well as magnetic susceptibility and conductivity measurements. On the basis of physicochemical data tetrahedral geometries were assigned for the complexes.

Publication Date
Fri Oct 10 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical expression of basic fibroblast growth factor-2 and Heparanase in salivary pleomorphic adenoma
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Background: The aim of this study was to evaluate the expression of fibroblast growth factor-2 and Heparanase in salivary pleomorphic adenoma, and to correlate the two studied markers with each other and with clinicopathological parameters including: age, sex, tumor site and histopathological presentation. Methods: Sections of twenty five formalin-fixed paraffin embedded tissue blocks specimens of salivary pleomorphic adenoma were immunostained using monoclonal antibodies (Fibroblast growth factor-2 and Heparanase) to assess their expression in this tumor. Results: The expression of fibroblast growth factor-2 and Heparanase were positive in all pleomorphic adenoma cases (100%). The positive expression of fibroblast growth factor-2 was signi

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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
The extent of UMOD gene polymorphism and its level in type 2 diabetes patients
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Publication Date
Mon Jun 04 2018
Journal Name
Baghdad Science Journal
Disturbance of Arginase Activity and Nitric Oxide Levels in Iraqi Type 2 Diabetes Mellitus
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This study is an attempt to find whether arginine metabolism dysregulation by arginase activity is related to hyperglycemia, followed by changes in nitric oxide (NO) generation in type 2 diabetic patients. This study includes 42 control subjects (Group I), and 92 Iraqi patients with type 2 diabetes mellitus (T2DM). The patient group was subdivided into two groups: Group II (54) with T2DM only and Group III (38) with T2DM and dyslipidemia (who were treating with atorvastatin along with diabetes treatment). The samples were obtained to measure arginase activity and NO levels. Serum arginase activity increased significantly in patients(groupII and groupIII) compared to control group. While serum NO level was significantly lower in diabetic pa

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
A Study of structural and electrical properties ofCuIn (Sex Te1-x) 2 thin films
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structural and electrical of CuIn (Sex Te1-x)2

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