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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
Sat Jan 01 2022
Journal Name
Journal Of Population Therapeutics And Clinical Pharmacology
Accuracy of Office Hysteroscopy in Diagnosis of Endometrial Pathologies Compared to Ultrasound and Histopathology in Baghdad Teaching Hospital
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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Population Therapeutics And Clinical Pharmacology
Accuracy of Office Hysteroscopy in Diagnosis of Endometrial Pathologies Compared to Ultrasound and Histopathology in Baghdad Teaching Hospital
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Background: Menstrual problems with all manifestations ranging from life-threatening bleeding to amen- orrhea are considered patterns of abnormal uterine bleeding (AUB), which is until now a popular reason for referral to the gynaecologic clinic and requires a special diagnostic tool. Objective: To assess the accuracy of hysteroscopy in diagnosing endometrial pathologies and to compare it with sonographic and histopathologic reports. Patients and Methods: A prospective study conducted in the Baghdad Teaching Hospital on 60 Iraqi females having varying complaints from abnormal uterine bleeding in pre- and post-menopausal women, infertility, and chronic pelvic pain with normal or abnormal ultrasound findings. Office hysteroscopy was done and

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Publication Date
Sat Jan 01 2022
Journal Name
Communications In Mathematical Biology And Neuroscience
The dynamics of the SEIR epidemic model under the influence of delay
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Publication Date
Tue Mar 10 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Effects of three different types of intracoronal bleaching agents on shear bond strength of stainless steel and sapphire brackets bonded to endodontically treated teeth (An in vitro study)
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Background: evaluate the effects of three different intracoronal bleaching agents on the shear bond strengths (SBS) and failure site of stainless steel and monocrystalline (sapphire) orthodontic brackets bonded to endodontically treated teeth using light cured orthodontic adhesive in vitro. Materials and methods: Eighty extracted sound human upper first premolars were selected, endondontically treated and randomly divided equally (according to the type of the brackets used) into two main groups (n = 40 per group). Each main group were subdivided (according to the bleaching agent used) into four subgroups 10 teeth each; as following : control (un bleached) group, hydrogen peroxide group (Hp) 35%, carbamide peroxide group (CP) 37% group and s

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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
Application of Sulfur-2,4-dinitrophenylhydrazine as Modifier for Producing an Advantageous Concrete
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In this investigative endeavor, a novel concrete variety incorporating sulfur-2,4-dinitrophenylhydrazine modification was developed, and its diverse attributes were explored. This innovative concrete was produced using sulfur-2,4-dinitrophenylhydrazine modification and an array of components. The newly created sulfur-2,4-dinitrophenylhydrazine modifier was synthesized. The surface texture resulting from this modifier was examined using SEM and EDS techniques. The component ratios within concrete, chemical and physical traits derived from the sulfur-2,4-dinitrophenylhydrazine modifier, chemical and corrosion resistance of concrete, concrete stability against water absorption, concrete resilience against freezing, physical and mechanical p

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Publication Date
Thu Oct 31 2019
Journal Name
Al-kindy College Medical Journal
Stethoscope as potential occupational hazards for intra hospital carries of pathogenic microorganisms
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Background: The stethoscope is a tool that doctors use daily in the examination of patients and  it  can take part in the transmission of health care-associated infections. In a single day it may come in direct contact with multiple patients and the intra hospital environment  may be contaminated by various type of bacteria and possibly transmit to others.

Objective:- The study was to know the attitude and knowledge about   the stethoscope hygiene behavior among physicians  and to determine the types of  bacterial agents that can contaminate stethoscopes.

Type of the study: The study was a cross-sectional study

Metho

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Publication Date
Sun Mar 10 2024
Journal Name
Journal Of Sport And Health Research
The effectiveness of a rehabilitation program with aqueous media on the egree of pain and balance for those suffering from sacroiliitis in football players
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Abstract in English  The aim of this study is to identify the effectiveness of rehabilitation exercises in conjunction with aquatic therapy for those suffering from sacroiliitis in football players. The researcher used the experimental approach, using the experimental design (pre-measurement, post-measurement). Similar to the objectives and procedures of the research, the researcher assumed the following: the existence of significant differences. Statistics between pre- and post-measurements in variables in favor of post-measurement for the following variables (degree of pain and level of balance). The experimental approach was used with a pre- and post-measurement design on one group of football players with sacroiliitis, nu

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Publication Date
Sat Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Reflection of knowledge workers characteristics on knowledge acquision “Survey Study of the views of a sample of engineers and technicians in the Directorate of Electricity In the city of Sulaymaniyah
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Purpose: The research aims to diagnose the current availability of knowledge workers characteristics and the role of these characteristics in knowledge acquision in the city of Sulaimaniya Directorate of Electricity, and to identify the differences between personal and occupational characteristics of a sample of research and its impact on the availability of such properties.

Design/methodology/approach :to achieve the objectives of the research questionnaire was developed especially for it and then distributed to a sample of engineers and technicians working in the Directorate of Electricity city of Sulaimaniya, where the sample of the research (52) respondents.

Findings:  the most important conclusions reached

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Publication Date
Wed Jun 19 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Effect Wisdom Management in Defferentiation Strategy for Service Operations Exploratory: Search of the Views of A Sample of the Officials in the General Establishment of Civil Aviation
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Today, the success or failure of organizations depends to possess the wisdom of their managers promised that the key to organizational success of the business environment, making the right decisions, and create the ability to work and think towards discrimination of products and services the organization . Seek this research to investigation the relationship between the wisdom management and differentiation strategy for service operations . It was a test of that relationship in light of the results of the analysis of the data collected through the questionnaire distributed on a sample from (98) Director Mangers, head of department and head of division in  the General Establishment of Civil Aviation . The research used descriptive st

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Publication Date
Sun Oct 04 2015
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Study the optimum conditions for production of inulunase from isolate Kluyveromyces marxianus AY2.: Study the optimum conditions for production of inulunase from isolate Kluyveromyces marxianus AY2.
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Results showed that the optimum conditions for production of inulunase from isolate Kluyveromyces marxianus AY2 by submerged culture could be achieved by using inulin as carbon source at a concentration of 2% with mixture of yeast extract and ammonium sulphate in a ratio of 1:1 in a concentration of 1% at initial pH 5.5 after incubation for 42 hours at 30ºC.

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