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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
Fri Nov 21 2025
Journal Name
Plos Global Public Health
Association of socioeconomic and demographic determinants with clinical outcomes in Iraqi patients with diabetes: A cross-sectional study
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Social determinants of health (SDH) profoundly influence diabetes outcomes; nevertheless, their impact on the Iraqi diabetic population remains under researched. The objectives of this study were To investigate the relationship between particular social determinants of health (SDH) variables namely food and housing insecurity, social support, income, and education and clinical outcomes, including HbA1c levels, medication adherence, and patient satisfaction among Iraqi diabetic patients. A cross-sectional study involving 212 diabetic patients in Iraq was conducted. Participants attending a healthcare facility in Iraq filled out validated questionnaires regarding social determinants of health, medication adherence, and satisfaction. HbA1c rea

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Inorganic And Organometallic Polymers And Materials
Ultrasound-Assisted and One-Pot Synthesis of New Fe3O4/Mo-MOF Magnetic Nano Polymer as a Strong Antimicrobial Agent and Efficient Nanocatalyst in the Multicomponent Synthesis of Novel Pyrano[2,3-d]pyrimidines Derivatives
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Publication Date
Thu Dec 01 2016
Journal Name
Al.qadisiya Journal For The Sciences Of Physical Education
Comparing self-learning associated with the model and learning reverse fashioned way of partial way to learn Olympic lifts for beginners
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Abstract The purpose of this study, teach the art of performing Olympic lifts (snatch and, clean and jerk) using the two methods are instructional (self-learning associated with the model) and (reverse style of partial way). Identify the effectiveness of these methods in learning the art of performance and style of the best Olympic lifting in the learning and retention of novice for Olympic lifts. The research sample consisted of 16 lifters were selected purposively representing specialist center for the care of athletic talent to weightlifting for ages 14 years. The sample was divided into two experimental, Each group (8) eight weightlifters. The experimental group used the style of the first self-learning associated with the m

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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Evaluation of the Compton (Incoherent) and Rayleigh (Coherent) Differential Cross Sections of Scattering for Rhodium 103Rh45 and Tantalum181Ta73 by Employing CSC model
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The differential cross section for the Rhodium and Tantalum has been calculated by using the Cross Section Calculations (CSC) in range of energy(1keV-1MeV) . This calculations based on the programming of the Klein-Nashina and Rayleigh Equations. Atomic form factors as well as the coherent functions in Fortran90 language Machine proved very fast an accurate results and the possibility of application of such model to obtain the total coefficient for any elements or compounds.

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Publication Date
Fri Mar 17 2017
Journal Name
Elixir Mech. Engg. 109 (2017) 47879-47881, Www. Elixirpublishers. Com …‏
Effect of Cutting Angle for a Locally Assembling Motorized Vibration Cutter on Some Operational Characteristics Used for Date Palm Fronds Cutting
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Publication Date
Mon Nov 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The correlation between identifying needs and choosing the appropriate productive art for use / primary health care centers as an example
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        The purpose of the study is to identify the need to improve health services in Iraq by determining the efficiency of service in health care centres and working on exploiting limited resources through choosing the most efficient technological art represented by using precast concrete technology to fill the shortfall in the establishment health centres for primary care and to explain the impact of this on saving resources, time, and increasing production efficiency. To achieve this, the quantitative analysis adopted as a methodology in the study by determining the size of the deficit in the infrastructure of health centres for primary care according to the standard of a he

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Publication Date
Thu Jan 02 2020
Journal Name
Journal Of The College Of Languages (jcl)
Analysis Of Elements Of The Iranian Story In The Story Of Rustom And Suhrab - A Stylistic Study: بررسی عناصر قصه ایرانی در داستان رستم و سهراب، با رویکرد سبک‌گرایی
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Iranian stories have been one of the most important aspects   of Iranian society's culture and have reflected us as a mirror of all its cultural, societal and political dimensions.Among the important elements of the story can be the creation of space and the movement and the creation of characters and conflict and content and the angle of vision and landscape, language and subject. Studying the elements of the story leads to more understanding and determining the strength and skill of the author by studying the elements of his story. The story of Rustom and Suhrab is also one of the many stories in which the elements of the story are often noticed and show the skill of the great professor Al-Fardousi to benefit from these eleme

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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Study the Quality of Nasopharyngeal plans Using Evaluation Indexes of IMRT and VMAT Treatment planning Techniques
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Radiation treatment has long been the conventional approach for treating nasopharyngeal cancer (NPC) tumors due to its anatomic features, biological characteristics, and radiosensitivity. The most common treatment for nasopharyngeal carcinoma is radiotherapy. This study aimed to assess the better quality of radiotherapy treatment techniques using intensity-modulated radiotherapy (IMRT) and volumetric-modulated arc therapy (VMAT). The VMAT and IMRT are comparative techniques. Forty patients with nasopharyngeal carcinoma and forwarded for radiotherapy were treated with both advanced techniques, IMRT and VMAT, using eclipse software from Varian. The x-ray energy was set at 6 MV. The total prescribed dose was 70 Gy. The results show that the

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of Salivary Secretory Immunoglobulin A (sIg A) Level during Fixed Orthodontic Treatment
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Background: The immune system of the oral cavity suffers alterations due to fixed orthodontic treatment which act as potent stimulus for oral secretory immunity. The aims of this study are to estimate the effect of fixed orthodontic appliance on the level of salivary sIgA at different time intervals, and to verify the gender difference. Materials and method: The patient's history, clinical examination, and fixed orthodontic appliances were placed for 30 Iraqi orthodontic adult patients had class II division 1 and/ or class I malocclusion (15 males and 15 females) aged 18-25 years old. The unstimulated whole saliva was collected from each sample immediately before wearing fixed appliance (control group T0 as base line), and after 2 weeks (T1

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Serratiopeptidase a Hope in a Rapid and Better Improvement of Inflammatory Acne Vulgaris
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Acne vulgaris is a very common, chronic disorder, involving inflammation of the pilosebaceous units that can be varied in presentation and difficult to treat. Inflammatory acne may yield both scarring and pigmentary changes so early and adequate therapy will, in all cases, decrease its severity and may entirely suppress this disease. Serratiopeptidase has anti-inflammatory, anti-edemic and fibrinolytic activity and acts rapidly on localized inflammation. Serratiopeptidase was added in aim to hasten acne resolution. During March to July 2010, A comparative study for a 50 healthy patient suffering from acne was divided into 2 groups: 1st group treated by common acne modalities and the 2nd one with same modalities

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