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bsj-4719
Reactivity of O-Drug Bond in some Suggested Voltarine Carriers: Semiempirical and ab Initio Methods
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In this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactants, activation energies, and transition states to final products. The suggested prodrugs aim to improve the diclofenac carrier's properties and obtain new alternatives for the approved carriers theoretically.

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Publication Date
Mon Dec 30 2013
Journal Name
Journal Of Kufa For Mathematics And Computer
Some Properties Of N-Co probabilistic Normed Space And Co-probabilistic Dual Space Of N-Co probabilistic Normed Space
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The primary purpose of this paper is to introduce the, N-coprobabilistic normed space, coprobabilistic dual space of N-coprobabilistic normed space and give some facts that are related of them.

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Molecular Liquids
On the influence of hydrocarbons solvents on the inhibition efficiency of some organic corrosion inhibitors: Theoretical and validation studies
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Publication Date
Wed Jun 25 2025
Journal Name
Iraqi Journal Of Pharmaceutical Sciences
Synthesis, Characterization and Anticancer Activity of some Metal Complexes of New Ligand Derived from 4-Methylbenzohydrazide with Computational Studies
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The aim of this research is to prepare a set of complexes with the general formula [M(HMB)n] , where M=VO (II) , Cr(III) and Cu(II) while  n=2,3,2 respectively resulting from the reaction of anew ligand [N'-(2-hydroxy-3-methoxybenzyl)-4-methylbenzohydrazide] (HMB) derived from the reaction of the tow substances (4-methylbenzohydrazide  and 2-hydroxy-3-methoxy benzaldehyde) with metal ions. The prepared compounds were identified by several spectroscopic methods such as Infrared, Nuclear Magnetic Resonance and Electronic Spectra. From the results of the measurements, it was suggested that the prepared complexes have different geometries such as square planar (Cu), square pyramidal (VO) and octahedral (Cr). DFT simulations backed up

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Publication Date
Thu Jan 20 2011
Journal Name
مجله كليه التربيه الاساسيه
Determination of Antimicrobial Activity of Thuja orientalis Against Some Pathogenic Microorganisms
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The present study was conducted to investigate the antimicrobial activity of the hot water and the hot ethanolic extracts of Thuja orientalis against some pathogenic microorganisms (Staphylococcus aureus, Pseudomonas aeruginosa, Eschericha coli, Proteus mirrablis, Salmonilla typhi, Klebsiella pneumoniae, Bacillus cereus, Bacillus subtilus, Acinobacter, Staphylococcus epidermidis and Candida albicans). Results showed that both the water and alcoholic extracts of this plant exert marked inhibitory effect against all the bacterial isolates and yeast and at different ratio, and it was shown that ethanolic extract was more effective in microbial inhibition than the water extract. Maximum inhibition (16 mm) was recorded against Staphylococcus aur

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Theoretical Investigations of Vibrational – Rotational Energy of some Hydrogen Halide Molecules
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A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Science
Antibiofilm activity of klebocin crude extract against some species of Enterobacteriaceae
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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Insecticidal Activity of Some Chemicals of Mosquitoes Culex pipiens molestus Forskal
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   The chemicals materials were used to study the effect of citric acid, detergents, sodium carbonate, sodium bicarbonate on the vitality of the third stage of mosquito Culex pipiens molestus. The highest larvicidal efficacy was established from citric acid solution followed by detergents solution, sodium carbonate, sodium bicarbonate with (LC50) values 2096, 2715, 13930, 13960 ppm respectively. The concentration of 1000 ppm of citric acid showed a fatal effect on the third stage larvae of mosquitoes which gave a mortality percent of 100% on the second day of the treatment. It was followed by the concentrations of 750 ppm and 500 ppm respectively which caused the death of all larvae on the fifth and sixth days respe

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Publication Date
Tue Nov 28 2023
Journal Name
Journal Of Oral And Dental Research
Assessment of Some Mechanical Properties of CNC Laser Treated Ti13Zr13Nb Alloy
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Background Alloys with the addition of zirconium and niobium eliminate the adverse effects of aluminum and vanadium on the nervous system, the possibility of metallosis and the initiation of diseases (including cancers or Alzheimer›s disease). In addition, they have better corrosion resistance, and a Young›s modulus value similar to longitudinal bone tissue. Therefore, only choosing appropriate materials does not guarantee proper functioning of the implants, the surfaces of the implants also have to be suitable to meet the requirements. The laser surface hardening process modifies the surface properties by imparting microstructural changes, whereas surface remelting induces changes in the surface topography, roughness, wettability and w

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
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 analy

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Publication Date
Sat Feb 26 2011
Journal Name
Iraqi Journal Of Agricultural Sciences 42 (6), 54-64‏
RELATION OF IRRIGATION WATER SALINITY TO SOME VEGETATIVE CHARACTERS OF OLIVE‏
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