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bsj-7064
A Theoretical Study of the Docking of Medicines with some Proteins
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A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analyze the descriptors like multiple linear regression analysis performed to derive quantitative structure-activity relationship models which were further evaluated for the values of the prediction. The correlation coefficient gives an excellent relationship of more than (0.980, 0.980, and 0.978) for AM1, PM3, and HF/STO-3G respectively. A docking study was applied for the interaction of medicines with protein. All the drugs were connected with the protein to give the best energy stability for the docking mixtures. Nepafenac (compound No. 8) had the most stable energy with the protein compared with the 4-Aminosalicylic acid (compound No. 2) which had less energy stability.

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Publication Date
Tue Oct 22 2019
Journal Name
Scientia Pharmaceutica
Design, Synthesis, and Docking Study of Acyl Thiourea Derivatives as Possible Histone Deacetylase Inhibitors with a Novel Zinc Binding Group
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Histone deacetylase inhibitors with zinc binding groups often exhibit drawbacks like non-selectivity or toxic effects. Thus, there are continuous efforts to modify the currently available inhibitors or to discover new derivatives to overcome these problems. One approach is to synthesize new compounds with novel zinc binding groups. The present study describes the utilization of acyl thiourea functionality, known to possess the ability to complex with metals, to be a novel zinc binding group incorporated into the designed histone deacetylase inhibitors. N-adipoyl monoanilide thiourea (4) and N-pimeloyl monoanilide thiourea (5) have been synthesized and characterized successfully. They showed inhibition of growth of human colon adenoc

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Planner And Development
The "actor network theory" approach in dealing with landscapes in historical centers
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The historical center's landscape suffers from neglect, despite their importance and broad capabilities in enhancing the cultural value of the historical center, as landscape includes many heterogeneous human and non-human components, material and immaterial, natural and manufactured, also different historical layers, ancient, modern and contemporary. Due to the difference in these components and layers, it has become difficult for the designer to deal with it. Therefore, the research was directed by following a methodology of actor-network theory as it deals with such a complex system and concerned with an advanced method to connect the various components of considering landscape as a ground that can include various elements and deal wi

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Publication Date
Sat Dec 24 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
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 enzy

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Publication Date
Thu Apr 25 2019
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
STUDY OF THE SYNERGISTIC EFFECT OF BACTERIOCIN PRODUCED FROM Leuconostoc mesenteroides ssp. cremoris With Antibiotics Against Multi Resistance Diarrheal Bacteria: STUDY OF THE SYNERGISTIC EFFECT OF BACTERIOCIN PRODUCED FROM Leuconostoc mesenteroides ssp. cremoris With Antibiotics Against Multi Resistance Diarrheal Bacteria
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The study included the collection of samples of raw cow milk to isolate Leuconostoc bacteria, samples were sub cultured on De-Man Rogosa Sharpe-Vancomycin medium, the pure colonies were selected and subjected to the cultural and microscopically tests, according to that 25 cocci bacterial isolates were obtained, then isolates were subjected to biochemical tests. Result of tests showed that 12 isolates belong to the genus Leuconostoc out of 25 cocci bacterial isolates, Vitek2 system was used as a supplementary step. Results of final identification showed that 3 sub species were obtained included Leuconostoc mesenteroides ssp. cremoris 9 out of 12 isolates, while it was 2 isolates of Leuconostoc mesenteroides ssp. mesenteroides and one isol

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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Kinetic and Theoretical Study of Removal Gentian Violet from Aqueous Solution Using Stachy Plant
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     The main parameters and methods influencing the removal of Gentian Violet (GV) dye from aqueous media were investigated using a stachy plant in this study. The surface of the stachy plant was determined using FTIR spectra. Adsorption is influenced by the adsorbent's characteristic groups. The research took into account the usual conditions for GV dye adsorption by the stachy plant, such as the impact of contact time. Mass dosage , after 0.3 g the amount of adsorbed dye declines. Study pH and ionic strength, the results obtained showed that at pH 3 the largest adsorption of (GV) was seen, while at pH 9, the lowest adsorption was observed  at 298 K, the adsorption kinetics and equilibrium constants were achieved, and the equilibr

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Synthesis, characterization, molecular docking, ADMET prediction, and anti-inflammatory activity of some Schiff bases derived from salicylaldehyde as a potential cyclooxygenase inhibitor
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A series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these

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Publication Date
Tue Jun 30 2020
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
STUDY THE CONTAMINATION OF WATER BOTTLES WITH SOME CHEMICALS DUE TO HEAT EXPOSURE: STUDY THE CONTAMINATION OF WATER BOTTLES WITH SOME CHEMICALS DUE TO HEAT EXPOSURE
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The transfer of chemical pollutants from bottled water into water due to heat, sunlight and poor storage is one of the most serious threats to human health around the world, the objective of this study was to estimate the pH value and the transport of heavy metals from plastic bottles to water, for this purpose, 30 bottles of water for 10 local brands were collected and divided into three groups, the first was left at room temperature 25°C, The second was placed in a heat oven at 25°C and the third in another oven at 50°C for two weeks. The results showed significant differences at (P<0.05) between water samples, pH value and concentrations of heavy metals (Sb, Pb, Ni, Cu, Cr, Cd and Fe) we

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Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
A critical reading of the artworks of Saudi artists through the theory of Erwin Panofsky
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This study deals with the subject of art criticism by using Erwin Panofsky's theory to analyze a few Saudi artists' works. The study aims to identify Panofsky's theory and provide criticism of some Saudi artworks using it. The importance of the study is that it enriches the field of art criticism in the Kingdom of Saudi Arabia and helps critics and artists in using Panofsky’s theory to analyze artworks.
The study sample consists of six artworks produced in 2021 by six contemporary Saudi artists. In the theoretical section, the study dealt with several topics; first, is art criticism, the second part presents Panofsky’s theory with its three stages, the final part deals with the beginning of Saudi art until present time and its

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Publication Date
Tue Oct 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Dynamic Equilibrium of Marketing and Its Role in Achieving Excellence Performance Experimental research on a number of Iraqi private banks
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          Purpose  :This study seeks to provide the point of view stands on the marketing performance of the banks in the context of Dynamic Equilibrium  of marketing. It aims to develop a prototype of measuring marketing performance under the umbrella of marketing dynamic prototype, embodied of the strategic alliance and competition, and the  laws and legislation, and to explore any of the dimensions more effective in achieving performance.  This study aims to discusses the importance of the Dynamic Equilibrium  of marketing and it role in achieving the marketing performance <

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Synthesis, Spectral Identification, Antibacterial Evaluationand Theoretical Study of Co, Fe, Rh and Pd Complexes for 2-benzoylthiobenzimidazol
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A new novel series of metalcomplexes are prepared from reactions between 2-benzoylthio- benzimidazole (L) with metal salts of Co (II) , Fe(III) and Rh (III) , while Pd(II) complex was obtained by mixing ligandsof 2-benzoylthiobenzimidazole (L) as primary ligand and bipyridine (L/)as secondary ligand as well as palladium chloride as metal salt in an ethanoic medium. The geometry of these compounds were identified using C.H.N.microanalysis, Ultraviolet–visible, Fourier transforms infrared, magnetic susceptibility, molar conductivity and flame atomic absorption (A.A). From the dataobtained by these spectral analyses, the molecular structures for Rh and Fe complexes were proposed to be octahedral geometry. A square planar const

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