Polycyclic aromatic hydrocarbons (PAHs) are a large group of cyclic aromatic hydrocarbons that have been listed as hazardous substances by the US Environmental Protection Agency and the World Health Organization. Edible oils are one of the important food sources of PAHs, which are created during the processes of drying oil seeds or refining edible oils. The aim of this research was to evaluate PAHs (Naphthalene, Fluorene, Phenanthrene, Anthracene, Fluoranthene, Pyrene, Benzo[a]pyrene, and Benz[a]anthracene) in industrially produced edible oils (sunflower, corn, canola, olive and sesame) and traditional oils (press) (yellow animal oil, olive, sesame and sunflower oil) in Iran, and these samples were randomly prepared, sampled and analyzed from the stores of West Azarbaijan province (Urmia, Iran). PAHs were extracted from oily samples by solid phase microextraction method and analyzed by Gas Chromatography-FID. The highest concentration of PAHs (μg/L) were related to different oils as the follow: naphthalene (4.61 in animal yellow oil), Fluorene (0.75 in canola), Phenanthrene (0.21 in canola), Anthracene (0.01 in animal yellow oil), Fluoranthene (2.53 in canola), pyrene (2.67 in canola), Benz[a]anthracene (0.44 in corn) and Benzo[a]pyrene (0.45 in canola). The concentration of Benzo[a]pyrene was compared with the European Union (EU) limit value (μ>2) using one-sample t-test. In industrial canola oil, with an average concentration of 2.593μg/kg, Benzo[a]pyrene was higher than the European Union standard of 2μg/kg. Some of the studied aromatic hydrocarbons could not be detected in some oils.

Abstract Globally, novel coronavirus (nCoV19) outbreak is a great concern to humanity owing to the unavailability of effective medication or vaccine to date. Therefore, the development of drugs having anti-COVID-19 potential is a need of time. In this milieu, in-silico studies have proven to be rapid, inexpensive and effective as compared to other experimental studies. Evidently, natural products have shown significant potential in drug development to curtail different ailments, which have opened a new horizon in the screening of anti-COVID-19 agents. In this study, in-silico analysis were performed on derivatives of amentoflavone (4′, 4′′′-Dimethylamentoflavone, 4′′′, 7-Di-O-Methylamentoflavone, 4′′′′′′-methylamentoflavone, 4′-Monomethylamentoflavone, 7,4′-Dimethylamentoflavone, 7′-O-Methylamentoflavone, 7-O-methylamentoflavone, Heveaflavone, kayaflavone, and Sciadopitysin) and FDA approved anti-viral drug (camostatmesylate). All the derivatives of amentoflavone and FDA-approved anti-viral drugs were docked against SARS-CoV2 main protease (MPRO). The ten derivatives of amentoflavone showed strong interactions with the MPRO protein. In all cases, derivatives of amentoflavone showed good interaction with the targeted protein and better binding/docking score (–9.0351, –8.8566, –8.8509, –8.7746, –8.6192, –8.2537, –8.0876, –7.9501, –7.6429, and –7.6248 respectively) than FDA approved anti-viral drug. Therefore, derivatives of amentoflavone may be potent leads in drug discovery to combat HCoVs, such as SARS-CoV2. Moreover, to support the outcomes of this study further in-vivo investigations are required.

The two synthesis of Schiff base SB (Indole-3-carboxalidene-1-phenylsemicarbazide) and organophosphorus Schiff base OPSB (Indole-3-carboxalidene diphenylphosphate-1-phenylsemicarbazide) have been prepared and characterized by elemental analyses, IR, 1H-NMR, 13C-NMR, UV–Vis and XRD. A series of complexes of the type [M(SB)2Cl2].2H2O and [M(OPSB)Cl.(H2O)2].Cl, where M = Cu(II), Ni(II) and Co(II) have been synthesized and the chemical structures of them were established by magnetic susceptibility, conductance measurements, elemental analyses, IR, UV–Vis. These results suggest that the metal complexes have octahedral geometry. X-ray powder diffraction analysis of ligands and SB complexes indicate that they are crystalline in nature and within nano range. The molecular docking of [Co(OPSB)Cl.(H2O)2].Cl is discussed using MOE software to understand the binding pattern of the investigated compound towards target proteins Bacillus subtilis (PDB ID: 2RHL), Staphylococcus aureus (PDB ID: 4URM), Escherichia coli (PDB ID: 4PRV), Pseudomonas aeruginosa (PDB ID: 4JVI). All compounds have been evaluated for their antimicrobial. The ligands and OPSB complexes showed high antioxidant activity.

This paper present device model simulation describing the current-voltage characteristics of polymer/fullerene bulk heterojunction solar cell. In the research paper an organic photovoltaic device with PPV/PCBM [poly (2-methoxy-5-{3’,7’-dimethyloctyloxy}-p-phenylene vinylene) and {6,6}- phenyl C61-butyric acid methyl ester] was simulated via Silvaco TCAD 2-D simulation tool. PCBM acts as acceptor and PPV is donor. The models used to simulate the device were Langevin for recombination, s.binding and a.singlet. Simulation of these type of devices is an vital approach to project and predict the cell performance. Under the illumination of one sun (AM 1.5) the simulated organic cell showed a short circuit current density (J SC ) of 28 A/m2, open circuit voltage (V OC ) of 0.84 Volt and a fill factor (FF) of 52.51%, the resulting maximum efficiency of the PPV/PCBM organic solar cell is 1.22%.

The hexagermane Pri3Ge(GePh2)4GePr i3 (1) can adopt four different conformations by rotations about its germanium –germanium single bonds that differ in energy across an energy range of 31.63 kJ/mol, with the trans-coplanar arrangement having the lowest energy. Conformational changes can occur among these four structures resulting in the observation of thermochromic absorbance spectra both in solution and in the solid state. Bathochromic shifts of 5 nm and 15 nm were observed in solution and in the solid state with increasing temperature. Compound 1 is also luminescent both in solution and in the solid state. The solution emission spectra are solvent dependent and the solid state emission maxima were shown to be temperature dependent. When 1 is excited at 300 nm in the solid state at 80 K its emission spectrum contains a broad emission peak in the visible region and this emission can be observed with the naked eye. The indirect band gap of 1 was determined to be 3.25 eV, which is consistent with investigations on other related oligogermane systems.

In this study, a new phenoxy cyclophosphazene derivative bis(2-formyl-phenyl)4,4,6,6-bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)]cyclotriphosphazene (P2) was synthesis in by the reactions between 2,2-dichloro-4,4,6,6-bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)]cyclotriphosphazene (P1) with salicyl aldehyde in presence of K2CO3 at room temperature in THF under argon atmosphere, and the new phenoxy cyclophosphazene derivative Schiff bases which are containing long-chain alkyl groups and salicyl aldehyde, bis[spiro(2’,2”-dioxy-1’,1”biphenylyl)2,3-diphenoxy-2-imidododesyl]cyclotriphosphazene (P3) synthesized by condensation reactions in suitable conditions with (P2) and dodecylamine. Synthesized ligands have been investigated with the methods of FTIR, 31P NMR, Uv-vis, MS spectroscopies, elemental and thermal analysis (TGA and DSC). Co(III), Ru(II) complexes were synthesized (L/M) 1:2 ratio and characterized FTIR, UV-vis and MS spectra, together with elemental and thermal analysis.

The current feasibility study deals with the elimination of Escherichia coli (gram-negative) and Staphylococcus aureus (gram-positive) bacterial strains isolated from swimming pools using zinc oxide (ZnO) nanoparticles (NPs) doped with copper (Cu2+) ions (CuX%/ZnO NPs) and co-doped with copper (Cu2+) and silver (Ag+) ions (AgX%/CuY%/ZnO NPs) synthesized by sol-gel method. Antibacterial activity was evaluated by Agar well diffusion assay. As-produced NPs were characterized by X-ray diffraction, Field emission-scanning electron microscopy, Energy Dispersive X-Ray and Transmission electron microscopy techniques. The results showed that the size of the co-doped NPs was smaller than that of mono-doped NPs. Meanwhile, co-doped Ag5%/Cu5%/ZnO NPs had the maximum bactericidal activity, and the destructive effect on Gram-positive bacteria was greater than that on Gram-negative bacteria. The lowest effective nanoparticle concentrations were 0.1 and 0.05 g/mL. The main bactericidal mechanism, in addition to the size of co-doped NPs, was due to the formation of reactive oxygen species, so that the destruction of the bacterial cell wall and finally death occurred through the radicals formed.

Over the last decades many concerns have been raised regarding the migration of potentially toxic metals from the orthodontic appliances to the oral environment due to the dynamic dominant conditions. The current study aimed to investigate the effect of the oral environment acidity and aging time on the ion release from orthodontic archwires. For this purpose, dental archwires consisted of three different alloys were immersed in artificial saliva of varied pH values for 7 and 30 days at 37±1°C. The liquid extracts were then analyzed with inductively coupled plasma-optical emission spectrometer (ICP-OES). It was found that the released ion species and the measured concentrations were not in accordance with manufacturers’ data. Furthermore, the leachates were mainly enriched with Cr and Ni ions by decreasing the saliva pH, while most of the archwires released the highest amounts of Ni, Mn and Cr ions after 30 days aging at pH = 3.5. Independent of the material type or the aging conditions, the total release of Ni and Cr ions was within the considered average dietary intake levels.

In this work, we synthesized some organosilicon derivatives of piroxicam. Due to some properties of organosilicon compounds, including increased lipophilicity and thermal stabilization and prodrug for drugs, some silyl ethers of this drug were synthesized and characterized. Increasing of the lipophilic properties of this drug can be very important in the rate of absorption and its effectiveness. We synthesized silyl ethers of this drug, in the next step some copolymers this drug was synthesized. All of compounds were identified by spectroscopic methods.

The mechanism of cycloaddition reaction between phosphenium cation and phosphindene with formaldehyde has been systematically investigated at the B3LYP/6-311++G(d,p) level of theory in order to better understand the reactivity for the valence isoelectronic of carbene. Phosphenium cation acts as anelectrophilic reagent and accepts σ electrons of formaldehyde to form a complex in the first addition step. The greater the positive charge on phosphorus atom in phosphenium cation, the more stable the formed complex is. Introduction of substituents will decrease positive charge on phosphorus atom in phosphenium cation. The order of positive charge on phosphorus atom is HP+–F > HP+–OH > HP+–NH2, which is consistent with their Lewis acidities. The complex transforms to a three-membered ring product via a transition state in the second cyclization step. The product is less stable than the complex due to its tension of small ring.

In this research, the geometric structure of LTZ and CCT (5,0) was optimized with B3LYP/6-31G * method using the Gaussian 09W program package to investigate the weak interaction of Letrozole (LTZ) and carbon carbon nanotube (CCT). According to the calculation of the release energy, it was found that the drug delivery process is desirable. Also, the structural properties of the title compounds were assessed by thermodynamic and frontier molecular orbital (FMO) parameters. In this study, a series of measures have been performed to detect changes in drug loading properties and non-bonding interactions between the LTZ and CCT (5,0) nanotube. The non-bonding interaction effects of LTZ and CCT over the electronic properties were also evaluated and argued. The research is based on the fact that studies can help to understand the interaction between the LTZ drug and CCT (5,0) nanotube and the development of CCT-based drug release systems. This research aimed to determine variations in electronic properties of anticancer LTZ drug in presences CCT. Then, the reactivity and stability behavior of LTZ drug and on CCT to be examined by density functional theory (DFT). Then, frontier molecular orbital (FMO) and noncovalent interaction (NCI) analyses were performed, which decrease in reactivity described increase in the stability of LTZ drug.

This work aims to prepare and characterize the hydroxyapatite (HAP) nanomaterials from marble wastes (the utilization of the building marble waste for reducing the environmental pollution hazards) and to study its capabilities as antimicrobial and antifungal agents of the prepared nanoparticle. Theutilization of the marble waste as a source for calcium chloride and to be reacted with sodium hydrogen phosphate, for synthetization of hydroxyapatite nanoparticles, the prepared material is characterized, tested, and analyzed using X-ray diffraction (XRD), Scan Electron Microscope (SEM) with Energy Dispersive X-Ray analysis (EDAX) techniques. The antimicrobial activity of prepared hydroxyapatite nanomaterial is tested using a well diffusion method with different types of bacteria (Gram-negative): Escherichia. Coli, Salmonella paratyphi, Pseudomonas earuginosa, and Alcaligenes aquatilis and bacteria (Gram- positive): Staphylococcus aureus, and Streptococcacea pneumonia. The antifungal efficacy of HAP nanoparticles is tested for different species of Aspergillus niger, Aspergillus flavus, and Penicillium SP. The diameter of the inhibitory zone shows the sensitivity of the microorganism to HAP nanoparticles in a greater inhibition against Gram- positive Staphylococcus aureus and Streptococcacea pneumonia, at 100% DMSO concentration. The diameter of the inhibition zone was 03.70 mm, when compared with other types of bacteria. The diameter of the inhibitory zone showed the sensitivity of the microorganism to HAP nanoparticles in a greater inhibition against Penicillium SP at 100% DMSO concentration, the inhibition zone diameter was 2.20 mm, when compared with other Aspergillus niger and Aspergillus flavus fungal species. Based on obtained results for the HAP nanoparticles prepared from the marble wastes have antibacterial effects on both Gram-negative (E. coli) and Gram-positive (S. aureus) strains.

A cathode material composite containing Al2O3-coated LiNi0.8Co0.15Al0.05O2 (NCA) and graphene was prepared via a combination of ultrasonication and mechanical ball milling. No changes were observed in the crystalline structure of this material relative to the bare and Al2O3-coated LiNi0.8Co0.15Al0.05O2 materials based on the XRD spectrum. SEM images indicated that graphene was well distributed between the active material particles. The composite material was compared with the bare and Al2O3-coated active materials by electrochemical tests to evaluate its performance in the lithium-ion battery. The resistance values of the solid-electrolyte interphase layer and charge transfer were investigated during cycling by electrochemical impedance spectroscopy. The composite material provided the lowest resistance values with high stability during cycling. The capacity retention of the composite material was 27.7% more in comparison to the bare material during 50 cycles of charge/discharge at a 0.5C rate. Remarkably, the rate capability was improved by using the composite material, with a specific capacity of over 130.9 mAh g–1 at a 3C rate, which means delivering 62.9 mAh g–1 more capacity than the bare NCA. Graphene improved capacity retention and rate capability through the creation of a protective layer on the particles and providing a conductive medium in the electrode structure.

Water pollution, which is an increasing global concern, is one of the significant environmental problems which damage economic growth and the health of billions of people. Therefore, many companies and investigators make an effort to prepare a reusable and cost-effective filter to overcome the problem of water shortages. In this study, we have investigated two adsorbents with high adsorption capacity: a graphene quantum dot-based composite and a carbon-cage adsorbent prepared only with graphite and hydrazinium azide that are expanded through an electrical heater. Both adsorbents were able to remove almost 100% of the methylene blue dye, which is widely used in the textile industry. Adsorption rates and morphology of adsorbents were analyzed with XRD, SEM, EDS, TGA and UV spectrometry measurements.

In this paper, a simple method was proposed to obtain hydroxyapatite (HA) and hydroxyapatite/partially hydrolysed polyacrylamide (HA/AD37) composite materials which where applied to lead retention from aqueous solution by means of the batch method. The characterization of the materials verified that the presence of AD37 created interconnected porosity in the composite HA/AD37 giving it a good swelling properties that conducted to an easy separation of the material from aqueous solutions. Retention experiments carried out by varying the dose of lead and the contact time between adsorbent and adsorbate showed that the maximum adsorption capacity (Qmax) obtained for 2072.2 mg/L as initial concentration of Pb2 + was equal to 984.63 mg/g for HA and 924.50 mg/g for HA/AD37. Furthermore, AD37 used alone cannot retain Pb2 + ions. Indeed, the calculated Qmax of AD37 part of the composite was of 806.57 mg/g. The obtained Qmax values was elevated more than the reported values in many literatures. Based on the correlation coefficient, the kinetic study proved that pseudo-second order model agrees well with the obtained experimental data for Pb2+ retention by both HA and HA/AD37. Also, isotherm study explored that adsorption of lead was best fitted by Langmuir model for HA and Temkin model for HA/AD37. At last, the mechanism of retention was probed by characterizing the adsorbents after contact with lead ions by XRD and SEM. The results showed the transformation of calcium-hydroxyapatite to different structures of lead hydroxyapatite confirming the presence of ion exchange mechanism between Ca2+ and Pb2+.

Achieving adequate, healthy and nutritious food is emphasized as one of the basic rights of individuals in society in all the world countries. In this regard, the agricultural sector is committed to approach the necessary capability in establishing food security and self-reliance on basic products.Soil is very important as a basic source and bed of production, so that food safety mainly depends on soil security and to enlighten thoughts. Due to climate changes, lack of organic matters, and soil conditions, soil fertility management and nutrition of wheat plant are important. To this aim, knowing information about the soils and providing required nutrients could help to approach desired levels of wheat production in quantity and quality. Instead of chemical fertilizers, biological fertilizers have been seen useful for approaching the purposes. However, lack of enough information besides negative sights of view by the farmers are those the most important limiting factors. Therefore, investigating various aspects of biological fertilizers is very important for reaching a point of optimum usage of biological fertilizers for sustainable agricultural systems especially for the wheat production.

The finding of potent anticancer agents with low toxicity and high selectivity has remained valuable for human health. Thiourea derivatives are the most significant organic compounds with integral and typical characteristics of numerous varieties of natural products and pharmaceutical agents. It exhibits various pharmacological properties, and its analogues confer a great deal of structural diversity that was proven to be the most advantageous in the search for novel therapeutic agents. Thiourea derivatives, which show beneficial antitumor activities, are typically considered the central core in various anticancer derivatives. They also have broad-ranging biological activities such as anti-inflammatory, antibacterial, antifungal, antitubercular, antihypertensive, antihistaminic, and antiviral activities. Several FDA-approved drugs of thiourea derivatives and their analogues in the market, currently in progress through various registration statuses or clinical stages, indicating that thiourea derivatives are the most promising drugs. The current review is intended to systematically provide comprehensive evidence in the recent developments of thiourea to treat numerous types of cancer. Furthermore, we hope that this review will be helpful for novel consideration in seeking rational designs of less toxic and more active drugs and more effective diagnostics agents.

Two novel quinone derivatives (NN3 and NN4) were synthesized in this work and they were characterized to be used as small organic semiconductor molecules in different types of photovoltaic applications. To make accessible compounds, three simple steps were followed to prepare NN3 and NN4 compounds.Furthermore, energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were determined for the computationally optimized models of the investigated compounds. The obtained optical and electrochemical results of this work indicated that NN3 and NN4 compounds were good candidates for application in the fields of bulk heterojunction (BHJ) and perovskite solar cells. Indeed, investigating new energy resources has been seen an important topic of research for producing clean energies and portable storage systems.

Various classes of molecules like diethers, succinates, diesters, amido esters are currently being used as internal donors on MgCl2 supported titanium catalysts for isotactic polypropylene as an alternative to phthalate donors owing to their potential health risk laid down by REACH legislation. Inthe present paper, design and synthesis of a few novel amido ester internal donors with single chiral center (7–11) by mimicking the model amido ester 3 having two chiral centers; and their catalyst preparation method were described. Further preliminary polymerization tests with newly synthesized donor molecules were investigated and results revealed that by structurally mimicking 3 with one chiral center and also with varied substitutional patterns in ester/amido moiety decline the polypropylene activity as well as isotacticity. These donor molecules are ineffective for appropriate coordination on MgCl2 sites on inducing steric hindrance for improved isotacticity; nevertheless also induces poisoning effect for the active Ti centers leading to catalyst fouling in many cases.

Synthesis of cobalt aluminate was achieved by using the peel extracts of Citrus family species. The peel extracts of lemon, orange and mandarin were used as capping agent in experimental step. These peels were extracted through varied solvents including water, ethanol and methanol. In this regard,the efficacies of the peel type and the extraction liquid were surveyed in the study, using a co-precipitation technique in the synthesis of CoAl2O4 spinel. Samples compared in different parameters were subjected to a range of analyses consisting of colorimetry, X-Ray Diffraction, Scanning Electron Microscope and thermal examinations. The minimum b * value was reached as –14.23 in the sample with a capping agent provided by the orange peel extract, extraction liquid of which is water. The results denoted successful crystal structure scores and single-phase CoAl2O4 formation as well as the occurrence of a double-phase configuration. The highest XRD score of 83 was obtained for CoAl2O4. Considering SEM results, the lowest and highest particle size distributions were found between 100–150 nm and 350–800 nm, respectively. In the research, cobalt aluminate synthesis was carried out by means of modifying agents prepared with the peels of Citrus family species using different solvents.