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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
Wed Aug 05 2020
Journal Name
Open Access Macedonian Journal Of Medical Sciences
The use of Cinnamon (Cinnamomum Bark) for Patients with Chronic Prostatitis/Chronic Pelvic Pain Syndrome: A Randomized Controlled Trial
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BACKGROUND: Chronic prostatitis/chronic pelvic pain syndrome (CP/CPPS) is common, yet no curative treatment identified. Cinnamon is a herbal substance, which has many applications in medicine. AIM: The aim of the study was to study the effect of cinnamon on patients with chronic pelvic pain syndrome. METHODS: Sixty patients with documented CP/CPPS randomized into two groups during 2018 and 2019 in Baghdad. The first group received 60 capsules each contained 1 g of cinnamon. The other group received 60 capsules each contained 1 g of sugar powder (placebo). All the patients instructed to take one capsule twice daily for 1 month. National Institutes of Health-Chronic Prostatitis Symptom Index (NIH-CPSI) was reported for bot

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of external audit in banking risk management: A typical framework for control testing and banking risk assessment
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Banks face many of the various risks: which are of dangerous phenomena that cause the state achieved a waste of money and a threat to future development plans to be applied to reach the goals set by: prompting banks and departments to find appropriate solutions and fast: and it was within these solutions rely on Banking risk management and effective role in defining and identifying: measuring and monitoring risk and trying to control and take risks is expected to occur in order to encircle and make it in within acceptable limits: and try to avoid them in the future to reduce the losses that are likely to be exposed to the bank: and it began to emerge and dominate a lot of legislation that seeks to structure the year risk management and t

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Publication Date
Thu Jan 27 2022
Journal Name
Nanomaterials
Improving the Melting Duration of a PV/PCM System Integrated with Different Metal Foam Configurations for Thermal Energy Management
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The melting duration in the photovoltaic/phase-change material (PV/PCM) system is a crucial parameter for thermal energy management such that its improvement can realize better energy management in respect to thermal storage capabilities, thermal conditions, and the lifespan of PV modules. An innovative and efficient technique for improving the melting duration is the inclusion of an exterior metal foam layer in the PV/PCM system. For detailed investigations of utilizing different metal foam configurations in terms of their convective heat transfer coefficients, the present paper proposes a newly developed mathematical model for the PV/PCM–metal foam assembly that can readily be implemented with a wide range of operating condition

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Publication Date
Sat Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Effect of strategic thinking in human resource management strategies “Analytical field study of the views of a sample of managers in the Iraqi Ministry of Health”
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The researcher attempts to diagnose the level of the effect  of strategic thinking skills (intuition, meditation, creativity) of the managers in the Ministry of Health in Iraq and some of its institutions in the formulation of human resources management: (selection, training, incentivence , performance appraisal (Recognizing the importance of the subjects studied, and because of the importance of the expected results of th

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Publication Date
Sat Sep 30 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Evaluation of Investment Decisions in the health sector according to a strategic: Case study in Amir al-Mu'minin Specialized Hospital Approach
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                  The current study aims to apply the methods of evaluating investment decisions to extract the highest value and reduce the economic and environmental costs of the health sector according to the strategy.In order to achieve the objectives of the study, the researcher relied on the deductive approach in the theoretical aspect by collecting sources and previous studies. He also used the applied practical approach, relying on the data and reports of Amir almuminin Hospital for the period (2017-2031) for the purpose of evaluating investment decisions in the hospital. A set of conclusions, the most important of which is: The failure to apply

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Publication Date
Thu Mar 05 2026
Journal Name
Al–bahith Al–a'alami
THE IDEOLOGY OF UNIVERSITY STUDENTS TOWARDS POLITICAL DISCOURSE IN SATELLITE CHANNELS: A field study on media students at Al-Mustansiriya University))
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‏The speech delivered by political blocs and parties and broadcasted by satellite channels, social and communication media has different ideologies and orientations: moderate speech calling for calm or one raising crises.‏The latter is considered very challenging due to its local and international reference.‏, this paper aims at uncovering these challenges especially during the political crisis witnessed in Iraq. This paper sheds light on the most important crisis that spread in public opinion, broadcasted by satellite, and raised by politicians who are competing to gain authority leading to a lack of peoples, confidence in them.‏This matter should not be neglected at all; e

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Publication Date
Tue Sep 10 2024
Journal Name
Journal Of Mathematics And Computer Science
The role of human shield in prey‎, ‎crop-raiders and top predator species in southwestern Ethiopia's coffee forests‎: ‎a modeling study
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In this work, we have developed a model that describes the relationships between top predators (such as tigers, hyenas, and others), crop raiders (such as baboons, warthogs, and deer), and prey (such as deer) in the coffee forests of southwest Ethiopia. Various potential equilibrium points are identified. Additionally, the model's stability in the vicinity of these equilibrium points is examined. An investigation of the model's Hopf bifurcation is conducted concerning several significant parameters. It is found that prey species may be extinct due to a lower growth rate and consumption by top predators in the absence of human interference in the carrying capacity of prey. It is observed that top predators may be extinct due to human interfe

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Publication Date
Wed Jan 01 2025
Journal Name
Open Veterinary Journal
<b>Molecular study of <i>Streptococcus equi</i> isolated from horses with strangles in Iraq</b>
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Background: Strangles is a highly contagious equine respiratory disease caused by Streptococcus equi subsp. equi. It is a globally significant pathogen and one of the most common infectious agents in horses. In Iraq, no sequencing data on this pathogen are available, and only two molecular studies have been published to date. This study provides preliminary insights into strain diversity and provides a foundation for future large-scale investigations. Aim: This study aimed to investigate the molecular characteristics, identify SeM gene alleles, and perform a phylogenetic analysis of S. equi isolates from horses in Baghdad, Iraq. Methods: We analyzed 59 Streptococcus spp. isolates previously obtained from equine clinical sample

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Publication Date
Sat Jun 01 2013
Journal Name
Int. J. Nanoelectronics And Materials
The response of a window glass to the frequencies of sound
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Publication Date
Wed Feb 05 2014
Journal Name
Baghdad Science Journal
Study of Plasma Metanephrine Level As Biochemical Parameter in Pregnant Women with Preeclampsia
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Pregnancy- including hypertension(PIH), also known as preeclampsia, is one of the major causes of maternal and fetal death. This study was carried out on 30 pregnant women with preeclampsia and 30 healthy pregnant women as control ranging in age mean ±SD (28.84±3.55) years , BMI (76.80±9.78) Kg/m2 and gestation age(30.82±0.75)week. The aim of this research was studied the plasma Metanephrine level and other biochemical parameters such as Hemoglobin(Hb), serum Protein, S. Albumin, Globulin, Albumin/Globulin ratio (Alb/Glu. ratio), S.Glutamate Pyruvate aminotransferase (GPT), S.Glutamate Oxaloacetate aminotransferase(GOT). The obtained results have been compared with 30 healthy pregnant women as control group. The result showed that ther

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