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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
Sun Dec 02 2018
Journal Name
Journal Of The College Of Education For Women
Features of (Possible for Itself) in the (Alashaira) opinion – Spoken Study
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My study here is about the (possible for itself) features especially in the (Alashaira) opinion, also I touch to the other logicians opinions, I clarified these features concisely in the preface to be clear in front of the reader, I made it in two studies and five subjects.I talked about the meaning of the existence in the ((possible for itself) theme, and I clarified its types in the logicians and the philosophers' opinions, through which the existence and the nonexistence are equal in it, as it cannot be existed nor be nonsexist unless with a separated reason, and there is no necessity to oblige its existence, or its nonexistence is impossible.Then I talked about the outweighing of the (possible for itself) as one side  of the exi

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Psychological Capital: Behavioral Insight for Study of Spirituality at the Workplace
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Abstract

      This research aims to identify the role of Psychological Capital (PsyCap) in the Spirituality at the Workplace (SAW) for a sample of the teaching staff of the four Colleges of the University of Kufa reached (200) out of (470) teaching, and to achieve the objective of this research and through access to research and studies of foreign adopted researchers standards scales of research variables, since it relied on the model (Luthans, Youssef, et al., 2007) to represent the components of Psychological Capital (self-efficacy, and hope, and optimism, and resilience), and given the attention organizations in the human element because of it

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Publication Date
Sat Sep 09 2017
Journal Name
International Journal Of Science And Research (ijsr)
Comparative Study of Sevelamer Carbonate and Calcium Carbonate on Fibroblast Growth Factor-23 and Parathyroid Hormone in Hemodialysis Iraqi Patients
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Fibroblast growth factor-23, play an important role in atherosclerosis, endothelial dysfunction and vascular calcification. Sevelamer can improve vascular calcification, serum uric acid, low-density lipoprotein-cholesterol and Fibroblast growth factor-23. Aim of study Assessment the effect of sevelamer as phosphate binder against calcium carbonate on Fibroblast growth factor-23. Methods A prospective open-labelled study that included patients on hemodialysis. A total of 72 patients were screened, only 53 patients completed the 10 week period. Adults patients with serum phosphate as> 5.5 mg/dl were included. There were Group1: Includes 28 patients (19 males and 9 females receiving sevelamer carbonate (Renvela) tablet. Group 2: Include 25pati

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Publication Date
Mon Apr 10 2023
Journal Name
Biochemical And Cellular Archives
Comparative, anatomical and histological study of spleen in two Iraqi vertebrates weasel (Herpestes javanicus) and Eastern gray squirrel (Sciurus carolinensis)
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Publication Date
Tue Nov 25 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical expression of Cyclin D1 and NF-KB p65 in oral lichen planus and oral squamous cell carcinoma (Comparative study)
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Background: Oral Lichen Planus (OLP) is a chronic inflammatory mucosal disease, presenting in various clinical forms WHO had regarded OLP as a precancerous conditions in 1978 because of its potential with cancer. Both antigen-specific and nonspecific mechanisms involved in the pathogenesis of OLP. Oral Squamous Cell Carcinoma (OSCC) is the most common malignant neoplasm of the oral cavity representing more than 94% of oral cancer. It occurs in different sites and has many etiological factors. Cyclin Dl is a proto-oncogene which consider as the key protein in the regulation of cell proliferation and its overexpression led to the occurrence and progression of malignant tumors.NF-KB p65 is a member ofNF-kB family of transcription factors that

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Publication Date
Thu Nov 01 2012
Journal Name
Journal Of Cosmetics, Dermatological Sciences And Applications
Treatment of Acne Vulgaris with 5-Alpha Avocuta Cream 2% in Comparison with Tretinion Cream 0.025%(Single Blind Comparative Study)
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KE Sharquie, HR Al-Hamamy, AA Noaimi, AF Tahir, Journal of Cosmetics, Dermatological Sciences and Applications, 2012 - Cited by 2

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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Assessing the financial performance of the Chambers of the municipalities of Babylon , Karbala ,applied research comparative ((Search unsheathed))
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Abstract
             Shorten the research problem that there is no system or model to evaluate the financial performance of the departments of municipalities where it is not possible for a person or institution both to know or to know their success in terms of the financial work of failure and where it is now than those without assessing the financial performed, authorized to be and necessities FATF is the financial performance assessment, which is the work unfinished aspects without Hence the work came in this study to study and diagnose and analyze financial data in a sample of municipal departments in order to develop a model to assess the financ

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Publication Date
Fri Jan 01 2016
Journal Name
Al–bahith Al–a'alami
Levels of Credibility of the Press within the Structural Model of Credibility
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There is confusion between the concept of honesty and credibility arguing that their meaning is the same. ‘Credibility; is derived from the truth which means evidence of honesty, while ‘honesty’ means not lying and matching reality. The study of credibility begins globally at the end of the fifties of the second millennium to see the decline and refrain from reading newspapers, while it was studied in the Arab world in 1987. Global studies find several meanings of the concept of ‘credibility’ such as accuracy, completeness, transfer facts, impartiality, balance, justice, objectivity, trust, honesty, respect the freedom of individuals and community, and taking into account the traditions and norms.
Credibility has two dimens

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Publication Date
Sat Apr 29 2023
Journal Name
International Journal Of Biomaterials
The Influence of the Hyaluronic Acid Gel on the Postoperative Sequelae following Surgical Removal of the Impacted Mandibular Third Molar in Comparison with the A-PRF: A Randomized Controlled Trial
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One of the most common procedures in oral surgery is the removal of impacted mandibular third molars, often followed by pain, swelling, alveolitis, and trismus. Purpose. To compare the outcomes of the intrasocket application of 1% hyaluronic acid oral gel (HA) and advanced platelet-rich fibrin (A-PRF) on the expected postoperative complications, pain, swelling, and trismus follow the surgical extraction of the impacted mandibular third molar. Material and Methods. A randomized controlled trial was conducted at the Oral and Maxillofacial Surgery Unit, Dental Teaching Hospital. Healthy patients who required surgical removal of the impacted mandibular third molar were divided randomly into three groups. The extraction site of the group

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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The impact of the financing structure on investment decisions : Applied research in a sample of commercial banks listed in the Iraq Stock Exchange for the period (2011-2020)
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               The research aims to shed light on the financing structure, which is one of the important pillars of financial management in the commercial banking sector, which enhances its financial position through financing its various investments, which is one of the pillars of the successful economy of the commercial banking sector. in which country. The contents of the research variables, which were represented by the independent variable, financing structure, the dependent variable, and investment decisions in commercial banks, which the researcher tried to address, as the research began with a basic variable that depends on diagnosing the impact of the financin

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