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A Comparative Study for the Accuracy of Three Molecular Docking Programs Using HIV-1 Protease Inhibitors as a Model
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Flexible molecular docking is a computational method of structure-based drug design to evaluate binding interactions between receptor and ligand and identify the ligand conformation within the receptor pocket. Currently, various molecular docking programs are extensively applied; therefore, realizing accuracy and performance of the various docking programs could have a significant value. In this comparative study, the performance and accuracy of three widely used non-commercial docking software (AutoDock Vina, 1-Click Docking, and UCSF DOCK) was evaluated through investigations of the predicted binding affinity and binding conformation of the same set of small molecules (HIV-1 protease inhibitors) and a protein target HIV-1 protease enzyme. The tested sets are composed of eight receptor-ligand complexes with high resolution crystal structures downloaded from Protein Data Bank website. Molecular dockings were applied between approved HIV-1 protease inhibitors and the HIV-1 protease using AutoDock Vina, 1-Click Docking, and DOCK6. Then, docking poses of the top-ranked solution was realized using UCSF Chimera. Furthermore, Pearson correlation coefficient (r) and coefficient of determination (r2) between the experimental results and the top scored docking results of each program were calculated using Graphpad prism V9.2. After comparing saquinavir top scored binding poses of each docking program with the crystal structure, various conformational changes were observed. Moreover, according to the relative comparison between the top ranked calculated ?Gbinding values against the experimental results, r2 value of AutoDock Vina, 1-Click Docking, and DOCK6 were 0.65, 0.41, and 0.005, respectively. The outcome of this study shows that the top scored binding free energy could not produce the best pose prediction. In addition, AutoDock Vina results have the highest correlation with the experimental results.

 

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Publication Date
Mon Jan 16 2023
Journal Name
Iraqi National Journal Of Nursing Specialties
Association between Enhancing Learning Needs and Demographic Characteristic of Patients with Myocardial Infarction: العلاقة بين تعزيز احتياجات التعلم والخصائص الديموغرافية لمرضى احتشاء عضلة القلب
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Abstract

Objectives: To find out the association between enhancing learning needs and demographic characteristic of (gender, education level and age).

Methods: This study was conducted on purposive sample was selected to obtain representative and accurate data consisting of (90) patients who are in a peroid of recovering from myocardial infarction at Missan Center for Cardiac Diseases and Surgery, (10) patients were excluded for the pilot study, Data were analyzed using descriptive statistical data analysis approach of frequency, percentage,  and analysis of variance (ANOVA).

Results: The study finding shows, there was sign

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Publication Date
Mon May 01 2023
Journal Name
Environmental Nanotechnology, Monitoring & Management
Photodegradation of tetracycline antibiotic by ternary recyclable Z-scheme g-C3N4/Fe3O4/Bi2WO6/Bi2S3 photocatalyst with improved charge separation efficiency: Characterization and mechanism studies
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Publication Date
Thu Jan 06 2022
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of an Instructional Program on Patientsꞌ Knowledge about Home Safety While Receiving Anti -Cancer Medications at Al- Karama Teaching Hospital in Al-Kut City
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Objectives: To determine the effectiveness of the instructional program on patients’ knowledge about home safety while receiving anti-cancer treatment at  Al- Karama Teaching Hospital in Al-Kut City.

Methodology:   A quasi-experimental design is conducted through the application of a pre-test and post-test approach for the study and control groups from February 5th, 2020 to April 25th, 2020. A non–probability (purposive) sample of (50) patients treated at the Blood Disease and Oncology Center is selected and divided into two groups. Each group contains (25) patients as control and study groups. An instrument is constructed that is comprised of two parts; t

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Publication Date
Tue Mar 25 2025
Journal Name
Indonesian Journal Of Chemistry
Synthesis, Characterization, and Antioxidant Activity of Cr(III), Mn(II), Fe(III), Co(II) and Ni(II) Complexes with Mixed Azo Dye and Bipyridyl Ligands
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Mixed ligands reaction of [2-[(3-hydroxyphenyl)diazinyl]-1,2-benzothiazol-3(2H)-one-1,1-dioxide] (H2L, primary ligand) and bipyridyl (secondary ligand) with salts of Cr(III), Mn(II), Fe(III), Co(II) and Ni(II) was performed. A series of air-stable complexes with distinctive octahedral moieties was created by equal molar ratio (1:1:1). The formation of these compounds was verified using detecting analysis techniques incorporating mass spectra, which validated the achieved geometries. Fourier transform infrared (FTIR) analysis demonstrated how the ligands (H2L and bipyridyl) are chelated as tridentate (ONO) and bidentate (NN) groups, respectively and the coordination with the metal ions. Thermal decomposition studies using pyrolysis (

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Publication Date
Mon Dec 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis, Characterization, Thermal Studies, and Antioxidant Activities of Azo Dye[2-[(3-Hydroxyphenyl)diazinyl]-1,2-Benzothiazol-3(2H)-one-1,1-Dioxide]and Metal Ion Complexes
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The new azo dye was synthesized via the reaction of the diazonium salt form of 3-aminophenol with 2-hydroxyquinoline. This dye was then used to access a series of complexes with the chlorides of manganese, iron, zinc, cadmium, and vanadium sulfate. The prepared ligand and its complexes were characterized by FT-IR spectroscopy, UV-visible spectroscopy, mass spectrometry, thermogravimetric analysis, differential scanning calorimeter, and microelemental analysis. Conductivity, magnetic susceptibility, metal content, and chlorine content of the complexes were also measured. The ligand and cadmium complex were identified using1H NMR and 13C NMR spectroscopy. The results showed that the shape of the ligand is a trigonal planner, and the c

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Publication Date
Tue Oct 01 2024
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Assessment <b></b>of Serum P53 Protein Level in Adult Patients with Acute Myeloid Leukemia in Correlation with Response to Treatment
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Background: Acute myeloid leukemia (AML) is an adult leukemia characterized by rapid proliferation of undifferentiated myeloid precursors, leading to bone marrow (BM) failure and impaired erythropoiesis. The p53 tumor suppressor protein regulates cell division and inhibits tumor development by preventing cell proliferation of altered or damaged DNA. It orchestrates various cellular reactions, including cell cycle arrest, DNA repair, and antioxidant properties. Objectives: To investigate the relationship of P53 serum level with hematological findings, remission, and survival status in de novo AML patients. Methods: This is a cross-sectional study that enrolled 63 newly diagnosed de novo AML patients, and 15 sex- and age-matched healt

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Publication Date
Sun Sep 27 2020
Journal Name
Iraqi National Journal Of Nursing Specialties
Effectiveness of an Instructional Program Concerning Non-Pharmacological Guideline on Controlling Essential Hypertension among Patients at AL-Sader Hospital in AL-Najaf AL-Ashraf City
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Objective: The aims of present study to detect the effectiveness of instruction program of non-pharmacological guideline on blood pressure and laboratory test.

 

Methodology: A pre-experimental study was conducted in Al-Sader Teaching Hospital   from 8th of September 2019 to 25th of May 2020, in order to find out the effectiveness of instruction program concerning non-pharmacological guideline on controlling essential hypertension among patients. A non- probability (purposive sample) of 50 patients with essential hypertension is selected. Those patients are already diagnosed with Essential Hypertension

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Publication Date
Thu Dec 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Microwave Preparation, Spectral Studies and Antimicrobial Activities Evaluation of Mn(II),Ni(II), Hg(II),Co(II) and Cu(II) Complexes with Schiff Base Ligand
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New Schiff base  and their  Mn(II),Co(II),Ni(II), Cu(II) and Hg(II) complexes formed by the condensation of  O-phathaldehyde and ethylene diamine  (2:1)  to give  ligand (L1) in the first step ,then the ligand (L1) with  2- aminophenol (1:2) to give ligand (L2) were prepared by classic addition through microwave method . These compounds (Ligands and complexes) have been diagnosed electronic spectra, FT-IR, 1H-&13C-NMR (only ligand), magnetic susceptibility, elemental microanalysis and molar conductance measurements. Analytical values displayed that all the complexes appeared (metal: ligand) (1:1) ratio with the six chelation. All the compounds appear a high activity versus four types of bacteria suc

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
sw uobaghdad edu iqSynthesis and Characterization of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II) Complexes with Symmetrical Schiff base
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New binuclear Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II) Complexes of N2S2 tetradentate or N4S2 hexadentate symmetric Schiff base were prepared by the condensation of butane-1,4-diylbis(2-amino ethylcarbamodithioate) with 3-acetyl pyridine. The complexes having the general formula [M2LCl4] (where L=butane-1,4-diyl bis (2-(z)-1-(pyridine-3-ylethylidene amino))ethyl carbamodithioate, M= Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Hg(II)), were prepared by the reaction of the mentioned metal salts and the ligand. The resulting binuclear complexes were characterized by molar conductance, magnetic susceptibility ,infrared and electronic spectral measurements. This study indicated that Mn(II), Ni(II) and Cu(II) complexes have octahedral g

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Publication Date
Sat Sep 01 2012
Journal Name
Australian Journal Of Basic And Applied Sciences
Electrochemical interferences of Mn<sup>2+</sup> with Hg<sup>2+</sup>, Cd<sup>2+</sup> and Cu<sup>2+</sup> at different modified GCE
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Glassy carbon electrode (GCE) was modified with carbon nanotubes CNT and C60 by attachment and solution evaporation techniques, respectively. CNT/Li+/GCE and C60/Li+/GCE were prepared by modifying CNT/GCE and C60/GCE in Li+ solution via cyclic voltammetry (CV) potential cycling. The sensing characteristics of the modified film electrodes, demonstrated in this study for interference of Mn2+ in different heavy metals ion esp. Hg2+, Cd2+ and Cu2+. The interfering effect was investigated that exert positive interference on the redox peaks of Mn2+. The modification of GCE with nano materials and Li+ act an enhancement for the redox current peaks to observe the effect of interference for Mn2+ in 1:1 ratio with different heavy metals ion.

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