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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 Mar 01 2021
Journal Name
World Heart Journal
Change in Left Ventricular Size and Ejection Fraction in Patients at Rest vs. Stress with Different Degrees of Ischemic Heart Failure
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Background and Aim. Coronary artery disease (CAD) is a major risk factor for the progression to heart failure (HF), which is associated with an increase in left ventricular volume (LVV). This study aims to measure ventricular function and myocardial perfusion imaging markers of the left side of the heart, which can be performed with injection of a 99mTc at stress and rest by using single-photonemission-computed-tomography (SPECT). Subject and methods. The study included 121 patients with CAD, comprising 53 females and 68 males with ages between 25 to 88 years and 265 healthy subjects comprising 84 males and 181 females. All patients and healthy subjects volunteered to participate in this study. They were classified according to

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Biological Activity of Schiff Bases Chelates with Mn(II),Co(II),Ni (II),Cu(II) and Hg(II)
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In this paper, some series of new complexes of Mn(II), Co(II), Ni (II) Cu(II) and Hg(II) are prepared from the Schiff bases (L1,L2). (L1) derived from 4-aminoantipyrine and O-phenylene dia mine then (L2) derived from (L1) and 2-benzoyl benzoic acid. Structural features are obtained from their elemental microanalyses, molar conductance, IR, UV–Vis, 1H, 13CNMR spectra and magnetic susceptibility. The magnetic susceptibility and UV–Vis, IR spectral data of the ligand (L1) complexes get square–planar and tetrahedral geometries and the complexes oflig and (L2) get an octahedral geometry. Antimicrobial examinations show good results in the sharing complexes.

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Publication Date
Mon Jan 01 2018
Journal Name
Indian Journal Of Public Health Research & Development
Effectiveness of an education program on hemodialysis patients, knowledge towards dietary regimen at Al-Hussein Teaching Hospital in Al-Nasiriyha City
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Publication Date
Fri Nov 11 2011
Journal Name
Journal Of The European Optical Society: Rapid Publications
Transition from amplified spontaneous emission to laser action in disordered media of R6G dye and TiO2 nanoparticles doped with PMMA polymer
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Publication Date
Thu Sep 01 2016
Journal Name
Chem Istry & Chem Ical Technology
SYN TH ESIS, CH ARACTERIZATION AN D AN TIM ICROBIAL ACTIVITY OF N EW N UCLEOSIDE AN ALOGUES FROM BEN ZOTRIAZOLE
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Novel derivatives of 1-(´1, ´3, ´4, ´6-tetra benzoyl-β-D-fructofuranosyl)-1H- benzotriazole and 1-(´1, ´3, ´4, ´6-tetra benzoyl-β-D-fructofuranosyl)-1H- benzotriazole carrying Schiff bases moiety were synthesised and fully characterised. The protection of D- fructose using benzoyl chloride was synthesized, followed by nucleophilic addition/elimination between benzotria- zole and chloroacetyl chloride to give 1-(1- chloroacetyl)- 1H-benzotriazole. The next step was condensation reaction of protected fructose and 1-(1-chloroacetyl)-1H- benzotriazole producing a new nucleoside analogue. The novel nucleoside analogues underwent a second conden- sation reaction with different aromatic and aliphatic amines to provide new Schiff b

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Publication Date
Sun Jun 04 2017
Journal Name
Baghdad Science Journal
Electrical Dielectric Authorship of Polyvinyl-Acetate and Toluene Diisocyanate (PVA-TDI) with Manufactured Sulfonated Phenol-formaldehyde (SPF) Viscous Mass Material Composite
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The electrical insulation of the manufacture sulfonated phenol-formaldehyde viscous material (product) has been studied with Polyvinyl-acetate (PVA) and toluene diisocyanate (TDI) blend has been prepared by fixing percentage by weight 3:1 and mixed with different percentages by weight of the product sulfonated phenol formaldehyde viscous mass (SPF). The Fourier transform infrared (FTIR) spectroscopy is done on (SPF) resin powder and prepared film of PVA-TDI-SPF viscous mass. The quality factor (Q), dissipation factor (D), parallel resistance (Rp), series resistance (Rs), parallel capacitance (Cp), series capacitance (Cs) and phase shift (?) are measured. The calculated maximum dielectric constant (??) is 3.49x107 at sample (1) wt.1% SPF vis

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Publication Date
Fri Jan 01 2016
Journal Name
Iraqi Journal Of Science
Effect of growth media components and growth condition on indole - 3 - acetic acid (IAA) production by Pseudomonas putida isolated from soil
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Publication Date
Wed Oct 09 2019
Journal Name
Journal Of Global Pharma Technology
Synthesis, characterization, spectral of azo dyes ligands complexes with Rh(III) and La(III) and studies their industrial and bacterial application
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1-[4-(2-Hydroxy-4, 6-dimethyl-phenylazo)-phenol]-ethanone (HL1) and 2-(4-methoxy-phenylazo)-3, 5- dimethyl-phenol (HL2) were produced by combination the diazonium salts of amines with 3, 5- dimethylphenol. The geometry of azo compounds was resolved on the basis of (C.H.N) analyses, 1H and 13CNMR, FT-IR and UV-Vis spectroscopic mechanisms. Complexes of La (III) and Rh (III) have been performed and depicted. The formation of complexes has been identified by using elemental analysis, FTIR and UV-Vis spectroscopic process as well, conductivity molar quantifications. Nature of complexes produced have been studied obeyed mole ratio and continuous alteration ways, Beer's law followed through a concentration scope (1×10-4 - 3×10-4 M). High molar

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Publication Date
Thu Aug 01 2024
Journal Name
Baghdad Science Journal
Synthesis, Structural, Morphological Characterization, and Cytotoxicity Assays of Metal Complexes Decorated SiO2 Nanoparticles Against Breast Cancer Cell Lines (MDA-MB-231)
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في هذا البحث تم تحضير المركبات المعدنية الجديدة لأيونات البلاتين (الرباعي) و الذهب (الثلاثي) مع ليكاند قاعدة مانخ جديد مشتق من السيبروفلوكساسين . تم استخدام المعقدات بعد ذلك كمصدر  لتحضير جزيئات                              عن طريق ترسيب المعقدات على مسام دقائق السيليكا النانوية.                                                                      Si/Au2O3 Si/PtO2  تم تشخيص الليكاند و معقداته

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Publication Date
Sun Sep 01 2019
Journal Name
Meta Gene
Association of HLA-G + 3142G > C gene polymorphism and toll-like receptor-9 serum level in systemic lupus erythematosus patients
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Background: Human leukocyte antigen-G (HLA-G)and Toll-like receptor-9 (TLR-9)play a role in the regulation of autoimmune diseases and inflammatory processes. Aim of the study: To detect the HLA-G + 3142G > C gene polymorphism that associated with the susceptibility to SLE patients and associated with Hepatitis B infection and TLR-9 serum level. Patients and methods: This study was done on 75 SLE patients and 75 healthy control groups. Genotyping of HLA-G + 3142G > C were detected by PCR and PCR-RFLP methods. In addition to the estimation of Hepatitis B surface (HBs)antigen status by immunochromatography technique and TLR-9 serum level by ELISA technique. Results: The HLA-G + 3142G > C gene polymorphism between the SLE patients and controls

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