mohammad reza akhgar

In this research, the potential and capability of carbon NanoCones (NC) as an Olaparib carrier in the gas phase has been investigated using quantum mechanical calculations. The adsorption mechanism was studied systematically using a DFT approach and the basis sets of B3LYP/6-311+G, 6-311++G(d), and 6-311++G(d,p). According to the calculations data, the drug can be transported and carried by carbon nanocone with strong and powerful chemical adsorption with a suitable and high energy value. Coating Olaparib onto carbon nanocones will lead to more disability and reduced toxicity of the drugs in the human body, resulting in greater bioavailability. Chemical parameters like softness, hardness, chemical potential, and electrophilicity of olaparib have been calculated showing that olaparib has potent chemical activity in biochemical medium.

Currently, sports is one of the effective educational and moral methods for the young generation and future-builder, whose scientific face is becoming more and more evident day by day. On the other hand, winning in international sports arenas is a useful tool for promoting national pride and international prestige, and for this purpose, every year, spending large amounts of money and human resources, for the advancement of sports and success in the arenas. To be looking at sports as a social necessity and need, and the health and vitality of the society depend on it, and you should try to promote it because it is one of the important social phenomena that is necessary for all ages. Inclination to sports will prevent the young generation from being spoiled and deviant and will eradicate issues and problems such as drug addiction and social anomalies. Sports activities and related environments have always faced various events and incidents for specific reasons. These incidents have started from the least important crimes such as insults and assaults and the most severe ones such as rape and murder. The lack of knowledge of the sports community about the legal consequences of violations and crimes in sports environments due to the lack of training and the absence of written collections that include the types of sports crimes and their punishments has always increased the quantitative and qualitative expansion of crimes. In recent decades, sports has become a big and popular industry in the world, and the legal issues related to it have become more complicated, and on the other hand, athletes generally believe that their illegal actions in sports activities; finally, it ends with disciplinary punishments, which are referred to by the disciplinary committees of sports boards or federations. The range of knowledge of professional sports managers about their responsibilities and knowledge of legal laws is usually not more than this. Knowledge of the set of legal rules and regulations of sports teaches the sports community how to participate in sports activities so that the resulting accidents do not make them aware of the legal responsibilities that ultimately lead to punishment, deprivation of social rights, and compensation and losses. Health-oriented laws should lead to the expansion of public welfare, the elimination of deprivation, and the implementation of justice. Health-related laws are firstly a sign of the genius of a nation, secondly, they are a model of natural laws. In history, nations that have succeeded in establishing the best laws for their society have had legislative and social genius. Knowing the legal rules and regulations of sports is one of the generalities of legal science, just as saving an injured athlete requires knowing first aid. Therefore, knowledge of legal laws is mandatory in the professional empowerment of managers to reduce accidents caused by sports operations. Considering the importance of knowledge of legal laws in reducing the occurrence of accidents caused by sports activities, the study aimed to investigate the role of knowledge of legal laws in empowering professional managers to reduce accidents caused by sports operations.

This study is a mixed type of research in which 25 people were targeted in the qualitative part of the research and the quantitative part with the cooperation of 210 sports administrative managers, sports club managers, coaches, sports teachers, referees, and sports journalists through 33 questionnaires. A researcher-made question was made in Central Province. Quantitative data were evaluated through SPSS software.

In this evaluation, 132 codes were identified, among the identified codes, the lack of legal and disciplinary laws in the program of coaching and arbitration classes with a frequency of 19, the absence of a legal federation with a frequency of 18, and the lack of specialized knowledge of executive directors and staff managers with a frequency of 19. 15, the absence of a specialized court with specialized judges and the non-responsiveness of legal laws and disciplinary regulations with a frequency of 17 were among the most important codes identified.

In general, it can be said that knowledge of legal laws in empowering professional managers has a significant effect on reducing sports accidents in the province, therefore, knowledge of legal laws teaches the sports community how to participate in sports activities so that accidents resulting from them are punishable. It leads to deprivation of social rights and compensation for losses and doesn't pay attention to them. During the implementation of this research, some limitations can be taken into consideration by future researchers. This research was conducted in the area of the role of knowledge of legal laws in empowering professional managers to reduce accidents caused by sports operations, most of the respondents had minimal legal knowledge, and this made the researcher survey a larger number to access the results.

Isocarboxazid is an antidepressant used to treat depression, panic attacks, obsessive-compulsive disorder, post-traumatic stress disorder, social anxiety disorder, body dysmorphic disorder, and severe premenstrual syndrome (PMS). In the present work, using the quantum mechanical method of density functional theory and using the base set B3LYP / 6-311 + G (d, p), chemical reactivity properties and adsorption of isocarboxazid on the surface of fullerene C60 molecule (ih) as carriers of the antidepressant drugs was calculated in the gas phase. Among the chemical properties, dipole moment was calculated in the study of solution properties, thermodynamic properties (Gibbs free energy, enthalpy, entropy, and heat capacity) and to detect the reactivity of electronic parameters (σ, µ, ω, χ, η). According to the calculated amounts of HOMO and LUMO energy, isocarboxazid is a stable and reactive compound that acts as a chemically active substance. This chemically active compound has seven active sites that lead to adsorption in the C60 nanocage as a drug carrier. This adsorption helps transport isocarboxazid to biological systems.

Tautomers can be defined as isomers of single molecules existing in solutions or cells. Tautomers have the ability to interchange due to numerous spontaneous arrangements of chemical bonds, unlike chirality, whose molecules represent mirror images of enantiomers of one another. Tautomerization of the carmustine mechanism as a potential anti-cancer medication was examined using the DFT method. Two conformational tautomers were identified in the structure of carmustine, and the structure of both tautomers was shown to consider the contribution of atom changes to carmustine conformation. It was possible to obtain the relative energies B3LYP/6-311G++ (d,p), Aug-cc-pVDZ, and 6-311++g(2d,2p) basis sets. Calculations of the highest occupied molecular orbital (HOMO), the lowest unoccupied orbital (LUMO), and bandgap energies of structures were performed while also obtaining the electronics parameters, electrophilicity, electronegativity, softness, and hardness in order to determine the compounds’ reactivity within the biological medium. Based on the results, the carmustine structure and both tautomer conformations showed stability, but T1 had greater stability than T2.

Due to the growing need of the scientific community for targeted drug delivery for specific diseases, the use of which has many side effects for the patient, many studies have been done. In order to better understand and optimize the laboratory process to evaluate the drug delivery ability of drug carriers, the application of theoretical and computational methods plays an important role. Nanocarriers improve drug performance and reduce side effects by altering the pharmacokinetic properties of the drug. In this study, the role of a carbon nanotube as a drug carrier of melphalan, a drug used to treat cancer, was studied using quantum calculations based on density functional theory at the B3LYP level and the 6-311 G base set. To observe the effects of carbon nanotubes on the nature of the drug, the melphalan molecule was attached to the carbon atoms of the carbon nanotube wall surface through its most chemically active sites. Using density functional theory calculations, the adsorption behavior and electronic sensitivity of a carbon nanotube were investigated for melphalan drugs. The drug tends to adsorb on the nanotube via its O atom with adsorption energies of about -94.84 kJ/mol. In the present work, using the quantum mechanical method of density functional theory and using the base set B3LYP/6-311+G(d,p), chemical reactivity properties and adsorption of isocarboxazid on the surface of fullerene C60 molecule (ih) as carriers of the antidepressant drugs were calculated in the gas phase.

Thallium is a water-soluble metal and extra dosage has toxicological effect in human body. Thallium is readily absorbed by inhalation, ingestion and skin contact. The symptomatology of thallium toxicity was seen in patients with hemorrhage, bone/gastrointestinal problems, delirium, convulsions and coma. So, accurate determination of thallium in water and human urine is necessary. In this research, a novel and applied method based on 25 mg of nanomagnetic 4-Aminothieno[2,3-d] pyrimidine-2-thiol functionalized on graphene oxide (Fe3O4-ATPyHS@GO) was used for thallium extraction in 50 mL of water, wastewater and urine samples by dispersive magnetic micro solid-phase extraction (DM-μ-SPE). After extraction and back-extraction of solid phase by 1 mL of nitric acid solution, the concentration of thallium ions determined by flame atomic absorption spectrometry (F-AAS). The working/linear range, the limit of detection (LOD), and preconcentration factor (PF) were achieved (4-1400 μgL−1; 4-300 μg L−1), 0.9 μg L−1, and 50, respectively (Mean RSD%=1.8 water; 2.1 urine). The absorption capacity of GO and Fe3O4-ATPyHS@GO adsorbent were achieved 7.2 mg g-1 and 137.5 mg g-1 for 5 mg L-1 of thallium, respectively. The procedure was validated by ICP-MS analyzer.

In this research, a simple, fast, inexpensive, and efficient microextraction method called Vortex Assisted -Solidified Floating Organic Drop MicroExtraction (VAE-SFODME) in pre-concentration and separation of ultra-trace amount of cadmium from aqueous environmental, biological, and food samples was studied. In this method, cadmium metal forms a complex with ammonium pyrrolidine dithiocarbamate (APDC) and is extracted into the organic phase, 1-dodecanol. After the phase separation, the enrichment analyte is determined by electrochemical atomic absorption spectroscopy. The use of vortex as a useful tool eliminated the organic solvent of the disperser, while also distributing fine extracting solvent in the solution and increasing the contact surface, increasing the extraction efficiency and the enrichment factor. Solvent 1-dodecanol was chosen as a suitable extraction solvent due to the proper melting point and low density than water. Experimental parameters related to extraction efficiencies such as extraction solvent volume, pH, the concentration of the chelating agent, extraction time, centrifuge condition, salt concentration, and the effect of interference ions were studied. Under the optimized conditions (Extraction solvent (1-dodecanol); 90 μL, pH =2.5, APDC; 12 μL, extraction time; 3 min, centrifugation speed 4000 rpm for 2 min, no salt addition, and at room temperature) detection limit (S/N=3), determination limit, reproducibility (RSD, n=5) and enrichment factor were 0.58 ng/mL, 1.92 ng/mL, 0.97% and 96 respectively. Meanwhile, in order to study the accuracy of the proposed method, environmental samples (refined water, urban water, and river water) and biological samples including human saliva and saliva, and salts with cadmium levels at concentrations of 20 and  40 ng/mL spiked, the recovery of spiked samples were very good and were in the range of 94.5-101.3%. Therefore, the proposed method can be used successfully in various aquatic, biological, and food samples.

The aim of this study was to examine dacarbazine tautomerization with the density functional theory, where two tautomer structures have been indicated. The B3LYP/ 6-311G++ (d, p) , 6-311(d, p), and 6-311 quantum methods were considered to calculate the relative energies transferred between two structures. Also, calculations of the HOMO, LUMO, as well as the structures’ band gap energy were performed. Estimation of electronic parameters, such as electrophilicity, electronegativity, softness, and hardness, were also investigated to determine the compound’s reactivity in a biological media.

ZnO nanoparticles (ZnO-NPs) are one of the most popular metal oxide nanoparticles, which exhibit significant antibacterial properties against various pathogens. Among nanoparticle synthesis methods, the green synthesis using plant extract is considered as an eco-friendly and cost-effective method for ZnO-NPs production, compared to the chemical procedures

This study aimed to evaluate the green synthesis of ZnO-NPs loaded on silica gel matrix (ZnO/SG nanocomposite) by using methanol leaf extract of Daphne oleoides as a new extract and a cost-effective method. Furthermore, the antibacterial activity of the synthesized structure is evaluated against some pathogenic bacteria and the results are compared with unsupported ZnO-NPs.

For ZnO/SG nanocomposite synthesis, a solution of Zn (NO3 )2 was stirred with silica gel. Then the Daphne oleoides extract was added and stirred continuously until white precipitate was formed. The precipitate was heated at 200 ˚C for calcination, and ZnO/SG nanocomposite was obtained. The phytochemical constituents of leaf extract were then analyzed by gas chromatography–mass spectrometry (GC-MS). Afterwards, the structure of ZnO-NPs on SiO2 matrix (ZnO/ SG nanocomposite) was characterized by field emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction analysis (XRD), and Fourier transform infrared spectroscopy (FTIR). Surface area measurement was also determined by Brunauer-Emmett-Teller (BET) techniques. Furthermore, the antibacterial activity of ZnO/SG nanocomposites against pathogenic bacteria was evaluated using agar-based disk diffusion method standardized by clinical and laboratory guidelines.

The leaf extract of Daphne oleoides encompassed five major polyphenolic components. The results of the nanocomposite structure showed that ZnO-NPs with an average particle size of 38 nm were obtained and stabilized on the silica gel matrix. The BET surface area measurement of ZnO/SG nanocomposite was compared with unsupported ZnO-NPs, and the results indicated that the surface area of ZnO/SG nanocomposite was increased. Furthermore, the structure showed more powerful antibacterial activity against pathogens than unsupported ZnO-NPs.

Green synthesis of ZnO-NPs supported on the silica gel matrix with the leaf extract of Daphne oleoides is a benign and effective procedure for ZnO/SG nanocomposite synthesis. Embedding ZnO-NPs in silica gel matrix prevents the agglomeration of nanoparticles and prepare homodispersed nanoparticles. This structure revealed great antibacterial activity against many pathogens.

Green approach to nanoparticles, including metal oxides Because of an inevitable disadvantage of physical or chemical synthesis routes is attractive nowadays. ZnO nanoparticles play a key role in the medicals and drugs area. In this study, biosynthesis of ZnO nanoparticles with new approach to enhanced the Antimicrobial properties against gram-negative and gram-positive was performed by use of a new type of plant extract, Artemisia aucheri, in an environmentally friendly, cost-effective, simple procedure way. By adding Zn(NO3)2 to A. aucheri methanol extract followed by stirring The resulted solution and final heat treatment in 200 °C the ZnO nanoparticles were synthesized. Disc diffusion method was applied to evaluation the Antimicrobial properties of the extract and nanoparticles towards resistance into Escherichia coli (gram-negative) and Staphylococcus aureus (gram-positive). X-ray diffraction pattern (XRD) result showed all of the peaks proportion to ZnO and no other peaks were detected, also demonstrated nanostructure nature with crystallite size about 9 nm. In the Fourier transform infrared spectroscopy (FTIR), there is a band in the 550 cm-1 which is corresponded to ZnO. Also 76 nm average particle size obtained by DLS experiments. Energy-dispersive X-ray spectroscopy (EDS) analysis showed strong peaks for Zn and O, support supposition of ZnO nanoparticles. Field emission scanning electron microscopy (FESEM) images indicated spherical rounded particles with the size of average 30 nm. Antibacterial tests showed effective diameter about 11 and 10 mm for plant extract and also 7 and 5 mm for ZnO nanoparticles against E. coli (gram-negative) and S. aureus (gram-positive) in agar disc diffusion method, respectively. Biosynthesized ZnO nanoparticles could be a good candidate for antibacterial activity, both against E. coli (gram-negative) and S. aureus (gram-positive) especially for versus E. coli.

Introducing new and green methods and finding environmentally friendly solvents in the synthesis of organic compounds is very important. In this study, the synthesis of [1,3] dithiine derivatives using the glycerol: potassium carbonate as deep eutectic solvent was investigated, in addition, the antibacterial effects of the synthesized compounds against two bacterial strains named Edwardsiella tarda and Lactococcus garvieae according to the CLSI standard using microdilution broth base on inhibition zone diameter (IZD), minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) were tested. The results showed that glycerol: potassium carbonate could be used as a green solvent in the synthesis of [1,3] dithiine derivatives and the results of antibacterial activities against study also showed that these compounds, especially f5, were capable of inhibiting Edwardsiella tarda and Lactococcus garvieae at concentrations of 64 and 8 μg / ml, respectively. In addition, it was demonstrated that there was a clear relationship between the structure of the derivatives and the antibacterial activity, with the highest effect being on the chlorine-containing compounds, followed by chlorine, bromine, and nitrogen.

An electrochemical method for determination of sulfite has been developed using Schiff base modified graphite screen printed electrodes as a disposable chemosensor. The modified graphite screen printed electrode was characterized with voltammetry. Differential pulse voltammogram of modified SPE in the presence of sulfite showed a characteristic peak current at 350 mV. A linear response of the sensor was observed in the concentration range of 0.5-300.0 µM of the analyte. The limit of detection (LOD) was found to be 0.3 μM for sulfite. The method has been used for the determination of sulfite in the natural water samples. These analytical figures of merit evidence the outstanding performance of the modified electrode, which was also successfully applied to the determination of sulfite in environmental and biological samples.

Air pollutants including gases, vapors and particles, are emitted from different sources. Volatile organic compounds (VOCs) are the most important pollutants in the ambient air of industries. The present study was carried out to identify and measurement of volatile organic compounds in concentration unit of Sar-Cheshmeh Copper Complex.
Material and In this study, sampling of the volatile organic compounds was done by using activated charcoal tube. To identify and measure these compounds gas chromatography/mass spectroscopy (GC/MS) were used.
Thirteen volatile organic compounds were identified in the ambient air of concentration unit. Among these compounds, the mean value and maximum concentration of isopropyl alcohol and nonane were 255, 640 μg/m3 and 1577, 14400 μg/m3, respectively.
By using SPSS software and independent sample t- test, showed that there were no significant difference between mean value concentration of isopropyl alcohol and nonane in the ambient air and TLV values of these compounds (isopropyl alcohol; 200 ppm and nonane; 200 ppm) (P >0.05).

The present study shows that the eggshell powder can be used as a natural adsorbent for the removal of alizarin (1,2-dihydroxyanthraquinone) and 2-aminoanthraquinone from aqueous solutions. Experiments were carried out as a function of contact time, concentration, temperature, pH and dosage. The amount of dye uptake was found to vary with increasing initial solution pH and maximum adsorption was observed at pH=7. The equilibrium was attained in 30 min. The amount of dye uptake (mg/g) was found to increase with increase in dye concentration and contact time. The percent of adsorption was found to decrease with increase in amount of adsorbent. The data were fitted with the Langmuir and Freundlich equations to describe the equilibrium isotherms.

The genus Ixiolirion, belonging to the Amaryllidaceae family, contains about 3 species distributed in center and southwest of Asia and northeast of Africa. The Iranian flora consists of only one bulbous flowering species; Ixiolirion tataricum (Pall.) Herb., with the Persian name of “Khiarak”. In the present work, I. tataricum was collected, during the flowering stage, from the Sarduiyeh area in Jiroft, Kerman Province, Iran in April 2012. The essential oil of the aerial parts of the plant was extracted using hydrodistillation method and analyzed by GC and GC-MS. Thirty-five compounds were identified in the essential oil, representing 85.2% of the total oil detected. The main constituents were 2-phenylethyl phenylacetate (16.8%), β-selinene (14.8%), bicyclovetivenol (4.8%), thymol (4.3%) and (E)-chalcone (4.3%). Consequently, nonterpenoids (44.2%) were the major group of components in the essential oil of the plant.