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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
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Evaluation of Serum Malondialdehyde, Glutathione and Lipid Profile Levels in Iraqi Females with Type 2 Diabetes Mellitus
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This study is carried out on patients with type 2 diabetes mellitus to assess the lipid profile, malondialdehyde and glutathione. Our study is concerned with 51 (Iraqi Arab females) patients of type 2 diabetes mellitus compared with 31 control subjects unified in age, sex and ethnic background. Lipid profile is measured by using commercially available kits, while the serum MDA and glutathione levels are measured by means of sandwich ELISA test using commercially available kits. Serum MDA is significantly higher (P<0.001) while glutathione is significantly lower (P<0.001) in type 2 diabetic patients when compared to the control. The normal levels of MDA (3.82 ± 0.77n mol/ml) and GSH (2.23 ± 0.54 µg/ml) recorded for the non-diabetic female

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Antibacterial of 2,3-Dihydrobenzo Thiazole-2-Carboxylic Acid Complexes with Some Selected Metal Ions
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A new ligand 2,3-dihydrobenzo [d] thiazole-2-carboxylic acid (L) has been prepared from the reaction of ortho amino phenyl thiol with dichloroacetic acid in mole ratio (1:1). It has been characterized by elemental analysis (C.H.N.), IR, UV- Vis.spectraand 1H, 13C-NMR. A new series complexes of the bivalent ions (Co, Ni, Cu, Pd, Cd, Hg and Pb) and the trivalent (Cr) have been prepared and characterized too. The structural has been established by elemental analysis (C.H.N.), IR, UV-Vis. spectra, molar conductivity, atomic absorption and magnetic susceptibility measurements. The synthesized complexes were prepared in (1:2) ratio correspond to (Co(II), Ni(II), Cu(II), Pd(II), Cd(II), Hg(II) and Pb(II) complexes while in case Cr(III) complex is

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Publication Date
Sun Apr 30 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Spectroscopic and Biological Studies of a New Some Complexes with N-Pyridin-2-Ylmethyl-Benzene-1,2Diamine
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 N-Pyridin-2-ylmethyl-benzene-1,2-diamine (L) was prepared from the reaction of ortho amino phenyl thiol with 2 – amino methyl pyridine in mole ratio (1:1) . It was characterized by elemental analysis (C.H.N) , FT-IR , Uv – Vis , 1H , 13C-N.M.R . The complexes of the bivalent ions (Co , Ni , Cu ,Pd , Cd , Hg and Pb) and the trivalent (Cr) have been prepared and characterized too . The structural was established by elemental analysis (C.H.N) , FT-IR , Uv – Vis spectra , conductivity measurements , atomic absorption and magnetic susceptibility . The complexes showed characteristic behavior of octahedral geometry around the metal ions and the (N,N,N) ligand coordinated in tridentat mode except with Pd complexes sho

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Publication Date
Tue Jul 31 2012
Journal Name
Journal Of The College Of Education - University Of Tikrit
Synthesis, Spectroscopic and Biological Studies of some Metal Complexes with 1-phenyl-2(1-phenyl ethylidene) hydrozine.
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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Evaluation of Beta-2 Integrin and Platelets Roles in Sickle Cell Disease Pathogenicity in Basrah Governorate Patients
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Sickle cell disease (SCD) comprises an inherited blood disorder that is life long and affects many people globally. In spite of the development in treatment, SCA is a considerable cause of mortality and morbidity. The present study tries to assess the role of leukocytes represented by β integrin(CD18) and platelets and their productivity in the pathogenicity of disease during  the steady state and crisis in comparison with the healthy as-control group, SCD patients (15) enrolled during crisis and steady state (follow up) showed a significant increase in leukocytes and platelets cells productivity during crisis when compared to the steady state and in the steady state when compared to the healthy control group . In this study, SCD patho

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Publication Date
Sun Jun 04 2023
Journal Name
Iraqi Journal Of Biotechnology,
Gene Expression of Adenosine Deaminase Genes 1 and 2 in Female Iraqi Patients with Autoimmune Thyroid Disease
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The current study was carried out to investigate the correlation of gene expressions of ADA1 and ADA2 genes with the development of autoimmune thyroid disease (AITD) in a sample of Iraqi females. One hundred patients with AITD and 80 controls were included. Quantitative real time polymerase chain reaction (qRT–PCR) was utilized for investigation of ADA1 and ADA2 gene expression among patients and controls. The correlation of age and body mass index (BMI) with AITD occurrence comparing with controls was studied. Based on the results of this study, there is high expression level of ADA1 and ADA2 genes in patients compared with healthy controls; also, the gene expression fold (2-ΔΔCT) of ADA1 and ADA2 among AITD patients was recorded and a

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Publication Date
Sun Mar 26 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Estimation of Oxidative Stress and Some Trace Elements in Iraqi Men Patients with Type 2 Diabetes Mellitus
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Type 2 diabetes mellitus (T2DM) is a chronic disorder that is associated with the imbalance of trace elements which are involved in many functions especially enzyme activities. Changes in the levels of serum elements probably can create some complications in type 2 diabetes mellitus.  Previous experimental and clinical studies report that oxidative stress plays a major role in the pathogenesis and development of (T2DM). However, the exact mechanism of oxidative stress could contribute to and accelerate the development of (T2DM).

The aim of this study contained the following sections: firstly, to determine some biochemical parameters in subjects with type 2 diabetes mellitus (T2DM) like lipid peroxidation marker, malondialdeh

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Synthesis of Some Mixed ligands Complexes of (2-hydroxy benzaldine)-4-amino Antipyrine and 1,10-phenanthroline and Studying their antibacterial activity
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Complexes from the ligand (2-hydroxy benzaldine)-4-aminoantipyrine with some transition metal ions V(l?),Cr(lll),Fe(lll) and Co(ll) were prepared in the presence of the co-ligand 1,10-phenanthroline in alcoholic medium. These compounds were characterized by the available techniques: FT-IR ,UV-Visible ,magnetic susceptibility, Flame atomic absorption technique as well as elemental analysis and conductivity mesurments .From these spectral studies, a square pyramidal structure proposed for V(IV) complex and an octahedral geometry for Cr(III),Fe(III) and Co(II) complexes. The biological activity of the ligands and their complexes were evaluated by a gar plate diffusion technique against three human pathogenic bacterial strains: Pseudomonas ae

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Effect of Long Term use of Glibenclamide on Serum and Urinary Sodium and Potassium Level in Type 2 DM Patients
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         Long-term use of sulfonylureas including chlorpropamide, is known to potentiate the antidiuretic action of arginine vasopressin (AVP), predisposing to hyponatremia.The present study was designed to evaluate the effect of long term use of glibenclamide on serum and urinary levels of sodium and potassium in Type 2 DM patients in Iraqi DM centers. Ninety eight patients with Type 2 DM who were maintained on different doses of glibenclamide for at least 1 year, attending the centre for Diabetes and Endocrinology in Al-Rusafa, Baghdad, were enrolled in the study, in addition to 15 normal healthy subjects. Patients were allocated into three groups according to the dose of glibenc

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Publication Date
Mon Dec 30 2024
Journal Name
Wasit Journal For Pure Sciences
A New Class of Higher Derivatives for Harmonic Univalent Functions Established using a Generalized Fractional Integral Operator
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A new class of higher derivatives  for harmonic univalent functions defined by a generalized fractional integral operator inside an open unit disk E is the aim of this paper.

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