PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio

PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculatio

        Recently, some prostate cancer patients have acquired resistance to the second -generation drugs (anzalutamide and apalutamide) prescribed for the treatment of this disease due to the emergence of the F876L mutation, which represents a challenge to modern medicine. In this study, a new series of 2-thiohydantoin derivatives were prepared through the reaction of different derivatives of maleimide (1c-4c) with isothiocyanate derivatives. The prepared compounds were diagnosed using FT-IR,¹H-NMR ,¹³C-NMR, Mass spectra. The prepared series compounds has been studied against prostate cancer cells. The MTT assay was used to determine the activity of the prepared compounds against prostate cancer cells. The da

     Depending on the high resistance to antibiotics, five isolates of Pseudomonas aeruginosa and 7 isolates of Serratia  fonticola were selected out of 150 bacterial isolates from burn wards in Baghdad hospitals, which were later identified by VITEK2. A susceptibility test was done by using 15 antibiotics. The results showed that all the selected isolates were resistant to antibiotics: AMP, CTX, CAZ, GEN, PIP, TIC and TMP especially, while they were sensitive to IPE. The essential oils of Aloysia citrodora (Family: Verbenaceae), Rosmarinus officinalis (Family: Lamiaceae) and

Introduction: Due to the high prevalence of diseases associated with obesity. There are several factors, including the genetic factors, it is known that the genes Fat mass and obesity-associated FTO rs9939609, the lipoprotein lipase (LPL) Ser447Ter, and the chymase 1 (CMA1) -1903A > G are associated with lipoprotein metabolism. The aim of the present investigation was to study the association of the FTO, LPL, and CMA1 genes with obesity in the children and adolescents population of the Rostov region, Russia. Methods: In a case-control study involving 500 children and adolescents aged from 3 to 17 years, the association between the genetic polymorphisms of the FTO rs9939609, LPL Ser447Ter (rs328) and CMA1 -1903A > G (rs1800875) with the obes

     In this study the as-deposited and heat treated at 423K of conductive blende graphene oxide (GO) / poly(3,4-ethylenedioxythiophene)-poly(styrenesulfonate) (PEDOT:PSS) thin films was prepared with different PEDOT:PSS concentration (0, 0.25, 0.5, 0.75 and 1.0)wt% on pre-cleaned glass substrate by spin coating technique. The energy dispersive X-ray Analysis (EDX) show the existence of higher amount of carbon and oxygen related to hydroxyl and carbonyl  groups. X-ray diffraction (XRD) analysis of the as-deposited and annealed GO/PEDOT:PSS thin films blend indicated that the film prepared  show broad peak around 8.24 corresponding to the (001) level refers to GO, this peak shifted to the lower 2θ with increasing PEDOT:PSS concentr

The present study included the use of the approximate semi-experimental method, the time-independent density function theory (unrestricted), the time-dependent density function theory, and Hartree-Fock method to calculate the reaction pathway of the anti-inflammatory drug diclofenac with its common ionic carriers (sodium and potassium). The basis sets used were STO-3G, 3-21G, 6-31G, and 6-311G. The drug was studied with two new proposed carrier ions (lithium and calcium) which were compared with common carriers. The calculations included the optimized geometrical structure and some physical properties such as standard heat of formation, dipole moment, total energies, and analytical spectra of IR, UV-VIS and ¹H NMR. The biologi

In this work, a composite material was prepared from Low-density polyethylene (LDPE) with different weight percent of grain and calcinations kaolin at temperature of (850^oC) using single screw extruder and a mixing machine operated at a temperature between (190-200^oC). Some of mechanical and physical properties such as tensile strength, tensile strength at break, Young modulus, and elongation at break, shore hardness and water absorption were determined at different weight fraction of filler (0, 2, 7, 10 and 15%). It was found that the addition of filler increases the modulus of elasticity, elongation at break, shore hardness and impact strength; on other hand, it decreases the tensile strength and tensile strength

The problem of research lies in answering some of the question: What is the reality of (vital conscience) in some colleges and departments of physical education and sports science in Baghdad from the viewpoint of the teachers? And The aim of the research is to prepare a scale (the vitality of the conscience) and learn about its reality in colleges and departments of physical education and sports science in Baghdad from the viewpoint of teachers and The researcher relied on the descriptive method in the survey method and the relationships related to the nature of the research problem and The sample of the research was senior administrators teaching some colleges and departments of physical education and sports science in Baghdad , Th

Background: This study aimed to evaluate the effect addition of polyester fibers on the some mechanical properties of heat cured acrylic resin (implant strength, flexural strength and hardness) Materials and methods: Ninety specimens were used in the study. Thirty specimens were used for impact strength measurements (80mm X 10mm X 4mm) length, width and thickness respectively. The specimens divided into three test groups (n=10), first group formed from heat cure acrylic resin without fiber reinforcement. Second group was formed from heat cure acrylic resin was reinforced with 2 mm length polyester fiber and third group was formed from heat cure acrylic resin reinforced with 4mm length polyester fiber, impact strength measured by impact test