Preferred Language
Articles
/
lxd6LZIBVTCNdQwCkafQ
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
...Show More Authors

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.

Scopus Clarivate Crossref
View Publication
Publication Date
Sat Dec 31 2022
Journal Name
Al-kindy College Medical Journal
Assessment of Serum Level of Protein Carbonyl as a Marker of Protein Oxidation in Patients with Type 2 Diabetes Mellitus
...Show More Authors

 

Background: Diabetes mellitus is a chronic disease with an increasing prevalence worldwide and characterized by an increase in oxidative stress and inflammation. The most important factor that is responsible for oxidative stress and production of reactive oxygen species (ROS) is hyperglycemia. The major targets of ROS are proteins. The most common and widely used biomarker of severe oxidative protein damage is protein carbonyl content.

The study was designed to assess the serum level of protein carbonyl as a marker of protein oxidation in patients with type 2 diabetes mellitus and to evaluate the effect of age, body weight, waist circumference, diabetic control and disease duration on the level

... Show More
View Publication Preview PDF
Crossref (4)
Crossref
Publication Date
Fri Dec 19 2014
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Antibacterial Studies of N (2-amino phenyl)-N-((pyridine-2-yl) methyl) Benzene-1, 2-Diamine Complexes
...Show More Authors

Publication Date
Tue Aug 06 2019
Journal Name
Journal Of Physical Organic Chemistry
Synthesis and bioactivity studies of novel Schiff bases and their complexes
...Show More Authors
Abstract<p>The new Schiff base (L) “4‐[(2,4‐dimethoxy‐benzylidene)‐amino]‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydro‐pyrazol‐3‐one” was synthesized from 2,4‐dimethoxy‐benzaldehyde and 4‐amino‐1,5‐dimethyl‐2‐phenyl‐1,2‐dihydropyrazol‐3‐one, and the geometry of Schiff base was characterized and determined by proton nuclear magnetic resonance (<sup>1</sup>H‐NMR), mass, Fourier transform infrared (FT‐IR), and ultraviolet‐visible (UV‐vis) spectroscopy. Schiff complexes of Ni(II), Pd(II), Pt(IV), Zn(II), Cd(II), and Mg(II) have been prepared by reaction of ion metals with as‐prepared Schiff base. The results showed that synthesized complexes offered 1:2 m</p> ... Show More
View Publication
Scopus (34)
Crossref (22)
Scopus Clarivate Crossref
Publication Date
Tue Dec 01 2020
Journal Name
Systemic Reviews In Pharmacy
Theoretical and thermodynamics studies of complexes formation between natural flavonoids and Hg (II) Ion
...Show More Authors

Scopus (1)
Scopus
Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
...Show More Authors

Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

View Publication Preview PDF
Crossref (3)
Crossref
Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
...Show More Authors

Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C

... Show More
View Publication Preview PDF
Crossref
Publication Date
Fri Jan 01 2021
Journal Name
Turkish Journal Of Physiotherapy And Rehabilitation;
THE PSYCHOLOGY OF WOMEN'S DECISION-MAKING THEORETICAL STUDY
...Show More Authors

Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis and characterization of 2 hydroxy
...Show More Authors

diasotiation compondnds sulphate upon with melting elemental aryl been used in his mouth for a while of studied

View Publication Preview PDF
Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Engineering
3D- ABAQUS Modelling of Prestressed Concrete Hunched Beams with Multi-Openings of Different Shapes
...Show More Authors

A long-span Prestressed Concrete Hunched Beam with Multi-Opening has been developed as an alternative to steel structural elements. The commercial finite element package ABAQUS/CAE version 2019 has been utilized. This article has presented the results of three-dimensional numerical simulations investigating the flexural behaviour of existing experimental work of supported Prestressed Concrete Hunched Beams with multiple openings of varying shapes under static monotonic loads. Insertion openings in such a beam lead to concentrate stresses at the corners of these openings; as a result, extensive cracking would appear. Correlation between numerical models and empirical work has also been discussed regarding load displacemen

... Show More
View Publication Preview PDF
Crossref (4)
Crossref
Publication Date
Fri Mar 12 2021
Journal Name
Medico Legal Update
Human Cytomegalovirus Infection as a Risk Factor for Type 2 Diabetes Mellitus Development in a Sample of Iraqi Patients
...Show More Authors

Type 2 diabetes mellitus which abbreviate as T2DM is a complex endocrine and metabolic disorder arisingfrom genetic and environmental factors interaction which in turn induce various degrees of insulin functionalalteration on peripheral tissues. Globally, T2DM has develop into a public health problem. Therefore, Thestudy included (75) patients(37 female and 38 males) suffering from T2DM who visit al-kadhimiya teachinghospital with age range 20-80 years and (70) as healthy controls with age range 20-70 years. All studiedgroups were evaluated CMV IgG by ELISA,B. urea, S. Creatinine, cholesterol and triglyceride the resultsshowed that B.urea, S.creatinine and serum cholesterol showed a non-significant differences between studiedgroup,

... Show More
View Publication
Crossref (3)
Crossref