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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
Thu Aug 30 2018
Journal Name
Journal Of Engineering
Accuracy Assessment of Various Resolutions Digital Cameras For Close Range Photogrammetry Applications
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Due to the great evolution in digital commercial cameras, several studies have addressed the using of such cameras in different civil and close-range applications such as 3D models generation. However, previous studies have not discussed a precise relationship between a camera resolution and the accuracy of the models generated based on images of this camera. Therefore the current study aims to evaluate the accuracy of the derived 3D buildings models captured by different resolution cameras. The digital photogrammetric methods were devoted to derive 3D models using the data of various resolution cameras and analyze their accuracies. This investigation involves selecting three different resolution cameras (low, medium and

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Intelligent Systems
Trip generation modeling for a selected sector in Baghdad city using the artificial neural network
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Abstract<p>This study is planned with the aim of constructing models that can be used to forecast trip production in the Al-Karada region in Baghdad city incorporating the socioeconomic features, through the use of various statistical approaches to the modeling of trip generation, such as artificial neural network (ANN) and multiple linear regression (MLR). The research region was split into 11 zones to accomplish the study aim. Forms were issued based on the needed sample size of 1,170. Only 1,050 forms with responses were received, giving a response rate of 89.74% for the research region. The collected data were processed using the ANN technique in MATLAB v20. The same database was utilized to</p> ... Show More
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Publication Date
Mon Apr 04 2022
Journal Name
Journal Of Educational And Psychological Researches
Towards a proposed conception of the role of the professional practice specialist for social work In the field of social care for corona patients (A field study at the Iraqi Ministry of Social Affairs)
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This study aimed to identidy the role of a professional social worker practice specialist in the field of social care for Corona patients, in light of some demographic variables such as (gender, marital status, economic status,), through a field study at the Iraqi Ministry of Social Affairs. A random sample of (50) social workers in the Iraqi Ministry of Social Affairs in various places affiliated with the ministry was chosen. a questionnaire developed by the researcher about the role of the social worker in the field of social care for Corona patients was administered to the study sample to collect the needed data. The results showed that there is a positive statistically significant correlation relationship at the level (0.01) between

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Publication Date
Mon Aug 01 2022
Journal Name
Baghdad Science Journal
Detection of Methamphetamine using Nanobentonite as a Novel Solid Phase Extraction Column Matrix Assisted with Gas Chromatography- Mass Spectroscopy
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          This study was done to evaluate a new technique to determine the presence of methamphetamine in the hair using nano bentonite-based adsorbent as the filler of extraction column. The state of the art of this study was based on the presence of silica in the nano bentonite that was assumed can interact with methamphetamine. The hair used was treated using methanol to extract the presence of methamphetamine, then it was continued by sonicating the hair sample. Qualitative analysis using Marquish reagent was performed to confirm the presence of methamphetamine in the isolate.The hair sample that has been taken in a different period confirmed that this current developing method can be used to analyzed methamphetamine. This m

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Publication Date
Sat Jul 01 2017
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
THE SPOTTED SANDGROUSE, PTEROCLES SENEGALLUS (LINNAEUS, 1771) AS A NEW HOST FOR THE SPIRURID NEMATODE HARTERTIA GALLINARUM (THEILER, 1919) IN IRAQ
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    In this work, the spirurid nematode Hartertia gallinarum was reported in the intestine of the spotted sandgrouse, Pterocles senegallus, collected in three different locations: Ga'ara Depression, Iraqi Western Desert, Zurbatiyah and Al-Attariyah, Middle of Iraq. Description and measurements of the nematode were given. The role of termites in the infection of P. senegallus with H. gallinarum was discussed. Occurrence of H. gallinarum in P. senegallus represents a new host record.

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Publication Date
Fri Nov 28 2025
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Comparative Efficacy of Biologics vs. Conventional Therapies in Psoriasis: A Meta-Analysis of a Decade of Progress From 2015 to 2025
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Background: The treatment of moderate-to-severe psoriasis has advanced significantly with the use of biologic treatments. Objective: To compare the effectiveness, safety, and impact on quality of life of biologic therapies versus conventional systemic therapies for moderate-to-severe psoriasis, using evidence from 2015 to 2025, focusing on the implications for understudied regions such as Iraq and the Middle East. Methods: Data was collected using "Embase," "MEDLINE," "PubMed," and "Cochrane Central Register." The study includes 45 randomized controlled trials. Additionally, 25 key real-world evidence studies were included for qualitative synthesis to provide context on long-term drug survival, quality of life, and regional applicab

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Advanced Biotechnology And Experimental Therapeutics
Kidney injury molecule-1 and cystatin C as early biomarkers for renal dysfunction in Iraqi type 2 diabetes mellitus patients
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Diabetic kidney disease (DKD) is caused by a variety of processes. As a result, one biomarker is insufficient to represent the complete process. This study Evaluate the diagnostic value of serum kidney injury molecule-1(KIM-1) and cystatin C (CysC) as early biochemical markers of DKD and predictive their sensitivities and specificities as biomarkers of nephropathy in Iraqi type 2 diabetic (T2DM) patients. This cross-sectional study include 161 T2DM patients from Diabetes and Endocrinology Center at Merjan medical city in Babylon. Patients divided according to urinary albumin creatinine ratio(ACR) (Group1:ACR≤30mg/g,Group2:ACR>30mg/g). Random spot urine and fasting blood samples were taken from each patient and urinary ACR, bloo

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Publication Date
Mon Dec 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
A Study of Water Flux through Forward Osmosis Membrane Using Brine\Fresh Water System
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The present work aims to improve the flux of forward osmosis with the use of Thin Film Composite membrane by reducing the effect of polarization on draw solution (brine solution) side.This study was conducted in two parts. The first is under the effect of polarization in which the flux and the water permeability coefficient (A) were calculated. In the second part of the study the experiments were repeated using a circulating pump at various speeds to make turbulence and reduce the effect of polarization on the brine solution side.
A model capable of predicting water permeability coefficient has been derived, and this is given by the following equations:
Z=Z+C.R.T/9.8(d2/D2+1) [Exp. [-9.8(d

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Publication Date
Fri Nov 01 2019
Journal Name
Journal Of Engineering
A Comparison Study of Brine Desalination using Direct Contact and Air Gap Membrane Distillation
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Membrane distillation (MD) is a hopeful desalination technique for brine (salty) water. In this research, Direct Contact Membrane Distillation (DCMD) and  Air Gap Membrane Distillation (AGMD) will be used. The sample used is from Shat Al –Arab water (TDS=2430 mg/l). A polyvinylidene fluoride (PVDF) flat sheet membrane was used as a flat sheet form with a plate and frame cell. Several parameters were studied, such as; operation time, feed temperature, permeate temperature, feed flow rate. The results showed that with time, the flux decreases because of the accumulated fouling and scaling on the membrane surface. Feed temperature and feed flow rate had a positive effect on the permeate flux, while permeate temperatu

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
A Competitive Study Using UV and Ozone with H2O2 in Treatment of Oily Wastewater
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          In this study, ultraviolet (UV), ozone techniques with hydrogen peroxide oxidant were used to treat the wastewater which is produced from South Baghdad Power Station using lab-scale system. From UV-H2O2 experiments, it was shown that the optimum exposure time was 80 min. At this time, the highest removal percentages of oil, COD, and TOC were 84.69 %, 56.33 % and 50 % respectively. Effect of pH on the contaminants removing was studied in the range of (2-12). The best oil, COD, and TOC removal percentages (69.38 %, 70 % and 52 %) using H2O2/UV were at pH=12. H2O2/ozone experiments exhibited better performance compared to

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