The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.
Three plants extracts of Eucalyptus, Pomegranate and Oolong tea leaves have been used to synthesize iron oxide nanoparticles. The structure and particle size of the nanoparticles have been investigated by XRD spectrum. The results exhibit the polycrystalline nature of the material with a size around (17-19 nm). FESEM analysis showed that using different extracts as a reduction and capping agent might affect the shape of nanoparticles such as forming of round, polygon and irregular shapes under the same conditions. The photo catalyst activity of the prepared NPs in the degradation of MB dye has been investigated. the results showed a good efficiency reached to 91%, 88% and 80%.
Fluorescent proteins (FPs) have revolutionised the life sciences, but the chromophore maturation mechanism is still not fully understood. Here we photochemically trap maturation at a crucial stage and structurally characterise the intermediate.
Molecular dynamics (MD) simulations were carried out in order to investigate the binding mode of axillaridine-A at the active site of human acetylcholinesterase (AChE) enzyme. 2.0 nanosecond of MD simulations was made for the protein and the complex to dynamically explore the active site and the behavior of the ligand at the peripheral AChE binding site. These calculations for the enzyme alone showed that the active site of AChE is located at the bottom of a deep and narrow cavity whose surface is lined with rings of aromatic residues and Tyr72 is almost perpendicular to the Trp286 ring and forms a stable - interaction. The size of the active site of the complex decreases with time due to increase the interaction. Axillaridine-A forms
... Show MoreBackground: Beta thalassemia major (β-TM) is an inheritable condition with many complications, especially in children. The blood-borne viral infection was proposed as a risk factor due to the recurrent blood transfusion regimen (hemotherapy) as human parvovirus B19 (B19V). Objective: This study investigated the B19V seroprevalence, DNA presence, B19V viral load, and B19V genotypes in β-TM patients and blood donors. Methods: This is a cross-sectional study incorporating 180 subjects, segregated into three distinct groups each of 60 patients, namely control, β-TM, and β-TM infected with Hepatitis C Virus (HCV). For the B19V prevalence in the studied group, the ELISA technique and real-time PCR were used. The genotyping was follo
... Show MoreLeuciscidae species are the abundant and widely distributed fish species in Iraq's inland waters. They are complex species, and morphology makes them difficult to identify. Molecular analysis achieved and confirmed the morphological characters. Twenty specimens of Acanthobrama marmid were collected from two localities at Tigris River, in the middle of Iraq; 15 specimens from the Al-Zubaydia sub-district and five specimens from Al-Tharthar Lake. We used the mitochondrial DNA cytochrome b (cytb) gene to sequence the DNA of A. marmid. The following analysis are compared the sequences with those of other fish genera and species found in the Gene Bank. The barcoding result (DNA sequencing) in fishes found in the same family (Leuciscidae) showed
... Show MoreHighlighting the role of the movement and its dramatic dimensions, as an artistic product, whether at the level of cinema or television in general, and the stages of its influence within the structure of the cinematographic scene in particular, had an effective role in the continuation of the structure of the event according to its dramatic and aesthetic process, and from this the research problem crystallized in the following question: What is How the kinetic diversity of the camera in the structure of the cinematographic scene is achieved to achieve the maximum possible benefit by extrapolating all opinions in line with the objectives of the research, the research presented and two topics and the introduction were divided, which
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The article is devoted to the study of modal framework of the utterance with the semantics of “disappearance” in modern Russian language. The empirical basis of the study was the works of Russian writers, such as M.A. Bulgakov, F.M. Dostoevsky, A.I. Kuprin., L.M. Leonov, B.L. Pasternak, K.G. Paustovsky, L.N. Tolstoy, I.S. Turgenev and others. The author focuses special attention on the role of the modal component in the formation of the sentences and its modal semantics. A lot attention is paid to the analysis of the reasons of productivity / low productivity in the functioning of the temporal forms of the verbs that form these utterances. The nature of the material of study determined the choice of
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