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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 Jul 02 2009
Journal Name
Journal Of Educational And Psychological Researches
A study and Evaluation of some of the variables in the Stubborn Child behavior in eating his food Between the ages of 3 to 6 years
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The child realize that the meals time provide golden opportunities to get the attention the child needs. However, many difficulties that may appear about eating food can be avoided, if the family used the right way in dealing with this problem. The study aims, in this case, at searching for the reasons that lies behind the child's obstinacy in eating his food and the attempt to study some variables that is related to the research topic.

The results are summed up as follows:

 

  • The number of the sample children is 3 of both sexes between the ages of 3 to 6 years

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Publication Date
Sun Nov 01 2020
Journal Name
Conference
Study the Response Of The Wind Turbine System under Realistic Working Conditions Using Simulink
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Abstract<p>In recent years, there has been a very rapid development in the field of clean energy due to the huge increase in the demand, which prompted the manufacturers and the designers to increase the efficiency and operating life of the energy systems and especially for wind turbine. It can be considered that the control unit is the main key of the wind turbines. Consequently, it’s essential to understanding the working principle of this unit and spotlight on the factors which influence significantly on the performance of wind turbine system. Simulink technique is proposed to find the response of the wind turbine system under different working conditions. In this paper, it was investigated</p> ... Show More
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Publication Date
Wed Feb 01 2023
Journal Name
Baghdad Science Journal
Study the Nuclear Structure of Some Even-Even Ca Isotopes Using the Microscopic Theory
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The root-mean square-radius of proton, neutron, matter and charge radii, energy level, inelastic longitudinal form factors, reduced transition probability from the ground state to first-excited 2+ state of even-even isotopes, quadrupole moments, quadrupole deformation parameter, and the occupation numbers for some calcium isotopes for A=42,44,46,48,50 are computed using fp-model space and FPBM interaction. 40Ca nucleus is regarded as the inert core for all isotopes under this model space with valence nucleons are moving throughout the fp-shell model space involving 1f7/2, 2p3/2, 1f5/2, and 2p1/2 orbits. Model space is used to present calculations using FPBM intera

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
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Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes

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Publication Date
Tue Oct 01 2019
Journal Name
International Journal Of Pharmaceutical Research
Study of aminoacy lt ran-synthetasecomplex interacting multifunctional protein 1 and liver enzymes in iraqi women with breast cancer undergoing chemotherapy
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Breast carcinoma is one of the greatest popular neoplasms in females. It is a major reason of demise in the world, and it is the first cancer in ranking diagnosed in Iraqi women. This study aimed to determine aminoacyltRAN-synthetase complex interacting multifunctional protein 1 and liver enzymes levels in Iraqi females with stage II breast malignance, and study the effect of chemotherapy (after surgery) on these markers. This study included 50 females patients with stage II breast malignance (before and after surgery and second dose of chemotherapy) attending the Oncology Teaching Hospital in Medical City/ Baghdad, in addition to 20 persons as controller group were chosen without any chronic diseases. Their ages ranged from (30-55) years.

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Publication Date
Sat Sep 02 2017
Journal Name
Dissertation
Integrating Biophysical and Socio-Economic Approaches to Identify Suitable Policy Incentives for Enhancing Sustainable Water and Land Use (WLI project a case study of Iraq)
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Publication Date
Tue Mar 19 2024
Journal Name
Jordan Journal Of Pharmaceutical Sciences
MMP-1 and MMP-7 Expression is Influenced by Ginsenosides in Mice Exposed to Aflatoxin B1: in vivo Study
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Panax ginseng (PG), one of the most widely used herbal medicines, has demonstrated various beneficial effects such as anti-inflammatory, antioxidant, and anticancer impacts. Naturally occurring ginsenosides in the ginseng plant inhibit cell proliferation and significantly reduce liver damage induced by certain chemicals. Aflatoxin B1 (AFB1) is a primary mycotoxin due to its hepatotoxic, immunotoxic, and oncogenic effects in animal models and humans. In this study, we examined the effects of assorted doses of PG aqueous crude extract on the expression of matrix metalloproteinase 1 and 7 (MMP-1 and MMP-7) in the kidney, spleen, and liver of experimental AFB1-exposed mice, using immunohistochemistry (IHC). Mice were orally administered

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Publication Date
Sat Feb 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
The impact of social audit in social performance an applied study of the views of a sample of managers and staff of Algerian business organizations
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            This research aims at clarifying the concept of social auditing, which is one of the most important reasons for its emergence is social responsibility accounting and its role in measuring the social performance of enterprises. The study also aimed to know how social auditing has an impact and its role in improving the social performance of business organizations, and the research refers to testing the hypotheses of an impact of social auditing on social performance through a commitment to social responsibility. The research sample consisted of 200 individuals from 20 Algerian business organizations and represented individuals who were researched in managers and em

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Publication Date
Wed Jun 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
The role of knowledge management strategies in building core competenciesAn exploratory study of the views of a sample of managersOffice of Financial Supervision in Iraq
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The strategies of knowledge management have became the basis in the promotion of core competencies. Therefore gained an increasing prominence. This led the administrations of organizations to work to effectiveness of there strategies, which results to build there core competences through teamwork, empowerment and personal effectiveness of employees. From this arises research problem about the  organizations leaders recognize extent of knowledge management strategies which that lead to core competence. In addition the research tray definition the relation and nature of affect between its variables. The research was carried on sample (72) managers from board of supreme audit in Iraq and used statistical tools and methods.

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Publication Date
Tue Sep 15 2020
Journal Name
Al-academy
Feminist Lament and its Representations in Contemporary Arab Theatrical Text " Al-Khansaa' Play- A Model": نزار شبيب كريم-زينب نوري هاشم
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  The research addresses the feminist lament and its representations in the contemporary Arab theatrical text as one of the purposes of the Arabic poetry and its images, samples, and reasons developed and its incentives multiplied through different time periods in which a dramatic image and representations have been manifested that harmonized with the art of theatre. In order to shed light on these representations, this study has come to look for the representations of lament phenomenon in the Arab theatre texts.
The study consists of an introduction in which the two researchers put forward the research problem, significance and objectives, and a theoretical framework which tackles a theoretical foundation for the research consi

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