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AbstractBackgroundPurposeMethodsResultsIndocyanine Green (ICG) as an agent for photodynamic therapy (PDT) of melanoma cancer has low quantum yield, short circulation half-life, poor photo-stability, and tendency to aggregation.N-doped carbon quantum dot (CQD) nanoparticle was applied to encapsulate ICG and overcome ICG obstacle in PDT with simultaneous cell imaging property.CQD was prepared using hydrothermal method. Cell culture study and In vivo assessments on C57BL/6 mice containing melanoma cancer cells was performed.Results showed that CQD size slightly enhanced from 24.55 nm to 42.67 nm after ICG loading. Detection of reactive oxygen species (ROS) demonstrated that CQD improved ICG photo-stability and ROS generation capacity upon laser irradiation. Cell culture study illustrated that ICG@CQD could decrease survival rate of melanoma cancer cells of B16F10 cell line from 48% for pure ICG to 28% for ICG@CQD. Confocal microscopy images approved more cellular uptake and more qualified cell imaging ability of ICG@CQD. In vivo assessments displayed obvious inhibitory effect of tumor growth for ICG@CQD in comparison to free ICG on the C57BL/6 mice. In vivo fluorescence images confirmed that ICG@CQD accumulates remarkably more than free ICG in tumor region. Finally, ICG@CQD was proposed as an innovative nanocarrier for PDT and diagnosis. [ABSTRACT FROM AUTHOR]

In this study, the efficacy of sublingual squalene in decreasing the mortality rate among patients with COVID-19 was investigated. Squalene was extracted from pumpkin seed oil with a novel method. Then, the microemulsion form of squalene was prepared for sublingual usage. In the clinical study, among 850 admitted patients, 602 eligible COVID-19 patients were divided in two groups of control (N = 301) and cases (N = 301) between Nov 2021 and Jan 2022. Groups were statistically the same in terms of age, sex, BMI, lymphocyte count on 1st admission day, hypertension, chronic kidney disease, chronic respiratory disease, immunosuppressive disease, and required standard treatments. The treatment group received five drops of sublingual squalene every 4 h for 5 days plus standard treatment, while the control group received only standard treatment. Patients were followed up for 30 days after discharge from the hospital. The sublingual form of squalene in the microemulsion form was associated with a significant decrease in the mortality rate (p < 0.001), in which 285 (94.7%) cases were alive after one month while 245 (81.4%) controls were alive after 1 month of discharge from the hospital. In addition, squalene appears to be effective in preventing re-hospitalization due to COVID-19 (p < 0.001), with 141 of controls (46.8%) versus 58 cases (19.3%). This study suggests sublingual squalene in the microemulsion as an effective drug for reducing mortality and re-hospitalization rates in COVID-19 patients. Trial Registration Number: IRCT20200927048848N3. [ABSTRACT FROM AUTHOR]

Background: Ceftriaxone is one of the most common types of antibiotics used to treat most deadly bacterial infections. One way to alleviate the side effects of medication is to reduce drug consumption by changing the ordinary drug forms into nanostructured forms. In this study, a nanostructured lipid carrier (NLC) containing hydrophilic ceftriaxone sodium drug is developed, and its effect on eliminating gram-negative bacteria Escherichia coli death is investigated. Methods: Double emulsion solvent evaporation method is applied to prepare NLC. Mathematical modeling based on the solubility study is performed to select the best materials for NLC preparation. Haftyzer-Van Krevelen and Hoy's models are employed for this purpose. Drug release from optimized NLC is examined under in vitro environment. Then, the efficacy of the optimized sample on eliminating gram-negative bacteria Escherichia coli is investigated. Results: Mathematical modeling reveals that both methods are capable of predicting drug encapsulation efficiency trends by chaining solid and liquid lipids. However, Haftyzer-Van Krevelen's method can precisely predict the particle size trend by changing the surfactant types in water and oily phases of emulsions. The optimal sample has a mean particle size of 86 nm and drug entrapment efficiency of 83%. Also, a controlled drug release in prepared nanostructures over time is observed under in-vitro media. The results regarding the effectiveness of optimized NLC in killing Escherichia coli bacteria suggests that by cutting drug dosage of the nanostructured form in half, an effect comparable to that of free drug can be observed at longer times. Conclusion: Results confirm that NLC structure is an appropriate alternative for the delivery of ceftriaxone drug with a controlled release behavior. [ABSTRACT FROM AUTHOR]

[Display omitted] • N doped-CQDs with ultra-high quantum yield (QY) at the optimum process condition was synthesized and conjugated with FA. • Flowcytometry and fluorescent microscopy imaging approved the bioimaging ability of CQD-FA-DOX. • Higher toxicity effect of CQD-FA-DOX toward 4T1 and MCF7 cell lines was observed in comparison to free DOX. • Tumor volume growth of BALB/c mice treated with CQD-FA-DOX was lower than free drug. • Ex vivo analysis confirmed lower side effects of CQD-FA-DOX on the main organs of mice in comparison to free drug group. Improving targeted therapy, and reducing adverse side effects of antitumor drugs toward normal cells with simultaneous bioimaging properties are being developed in pharmaceutical industries. In this study, N doped-carbon quantum dot (CQD) with ultra-high quantum yield (QY) was synthesized and its surface was modified with folic acid as the targeted anticancer agent. CQD was synthesized by one-step hydrothermal method. The impact of operating parameters such as pyrolysis temperature, time, and pH on the QY and surface charge was investigated. Then, the CQD surface was modified with folic acid as the targeted anticancer agent followed by doxorubicin (DOX) conjugation on the surface. Cytotoxicity of CQD-FA and CQD-FA-DOX upon 4T1, MCF7 and PC12 cell lines were examined. Furthermore, fluorescent microscopy imaging and flow cytometry analysis for various cell lines were applied to evaluate CQD-FA bioimaging property. In addition, the efficacy of the formulation on the BALB/c mice bearing breast cancer tumors was investigated. In CQD preparation, average particle size of 7 nm was confirmed by the characterization results. With optimum synthesis conditions of pH = 11, time = 8 h and temperature = 160 °C, QY was about 90%. XPS analysis confirmed formation of N doped CQD. DOX loading efficiency was 88.6% and about 86% of the loaded DOX was released from CQD-FA-DOX after 72 h at pH = 5.5. Cytotoxicity analysis confirmed a higher toxicity effect of CQD-FA-DOX toward cancerous cell lines (4T1, MCF7) in comparison to free DOX. This nanocarrier could act smartly in identifying folate receptor positive cancerous cells and enter mainly by the receptor-mediated route. In vivo results showed that cellular internalization of CQD-FA-DOX was greater than free DOX, in which the tumor growth in mice treated with CQD-FA-DOX was lower than free DOX. In addition, ex vivo analysis confirmed lower side effects of CQD-FA-DOX on the main organs of mice in comparison to the free drug group. This new synthesized carrier can be a suitable platform for drug delivery applications with lower side effects, targeted cellular uptake and bioimaging properties. [ABSTRACT FROM AUTHOR]

Mg/N doped-carbon quantum dots (CQDs) with dual drug targeting and cell imaging properties was synthesized. Mg/N doped-CQDs synthesized by a hydrothermal method. Operating pyrolysis parameters such as temperature, time, and pH were optimized to achieve CQDs with high quantum yield (QY). This CQD applied in cellular imaging. For the first time, dual active targeting of Mg/N doped CQDs performed using folic acid and hyaluronic acid (CQD-FA-HA). Then, epirubicin (EPI) loaded on this nanocarrier as the final complex (CQD-FA-HA-EPI). Cytotoxicity analysis, cellular uptake, and cell photography performed for the complex on three cell lines, including 4T1, MCF-7, and CHO. In vivo studies were performed in BALB/c inbred female mice models bearing breast cancer. Characterization results showed the successful formation of Mg/N doped-CQDs with a high QY of 89.44%. In vitro drug release approved pH dependency of synthesized nanocarrier with a controlled release behavior. Cytotoxicity tests and cellular uptake results demonstrated increased toxicity and absorption into 4T1 and MCF-7 cell lines for targeted nanoparticles compared to free drug. In cell imaging, an increase in the entry of the complex into 4T1 and MCF-7 cells compared to free drug, confirmed the proper function of the synthesized complex. In vivo results indicated that the tumor volume of mice receiving CQD-FA-HA-EPI was the lowest among other studied groups, along with the lowest damage to the liver, spleen, and heart according to the histopathological analysis. Finally, CQD-FA-HA proposed as a novel platform with tumor targeting, drug carrier, and photoluminescence properties. [Display omitted] • Mg/N doped CQDs with ultra-high quantum yield∼90% was synthesized. • Dual targeting of CQD with folic acid and hyaluronic acid was performed. • Flowcytometry and fluorescent microscopy approved cell maging ability of CQD-FA-HA. • High toxicity of CQD-FA-HA-EPI toward 4T1 and MCF7 cell lines as FR+ was observed. • In vivo analysis confirmed CQD-FA-HA-EPI improvement on BALB/c inbred female mice. [ABSTRACT FROM AUTHOR]

• Microemulsion based hydrogel containing sesame oil is successfully prepared. • Microemulsion containing Tween 80/Span 80 with the ratio of 9:1 was the best formulation. • Microemulsion formulation contained particles with nanometer size and stability over 6 months. • Topical application of prepared hydrogel can effectively prevent skin damage from UV radiation. The aim of this study was to prepare a microemulsion based hydrogel containing sesame oil and evaluate its topical application in preventing the harmful effects of UV radiation on the guinea pig's skin using histopathologic and clinical findings. Sesame oil with high antioxidant content and unique chemical and physiological properties is a suitable candidate for the evolution of UV protection on skin. Applying this natural oil in microemulsion formulation containing particles with nanometer size can enhance its efficacy. To prepare a stable microemulsion, it is necessary to select the appropriate surfactants. In this study, first the best combination of hydrophilic surfactant of Tween 80 with various lipophilic surfactants such as Span 20, Span 80 and Span 85 at different surfactant ratios was examined. The microemulsion formulations were assessed for particle size, zeta potential, polydispersity index, refractive index, electrical conductivity, pH value and stability. Results showed that among various samples, microemulsion containing a mixture of Tween 80 and Span 80 with the surfactant ratio of 9:1 was the best sample in terms of stability over time (six months). This sample had a lower particle size of 26.09 nm with a narrow particle size distribution. For topical application, the microemulsion based hydrogel was prepared with 0.6% Carbomer 940 as a gelling agent. The pH value and viscosity of gel formulation were 6.6 and 12.90 Pa.s, respectively, which is appropriate for topical applications. A slight enhancement of particle size inside hydrogel structure was observed after six months of the gel preparation. The clinical evolutions of formulation on guinea pig's skin were included skin scaling, skin irregularity, erythema, skin hyperpigmentation, and edema. Epidermal hyperkeratosis, hyperpigmentation, exocytosis, acanthosis, chromatin discoloration in nucleus of epidermal squamous cells, perifolliculitis, dermal vascular hyperemia, edema and dermal thickness, infiltration of plasma cell lymphocytes and eosinophils into dermis were observed for histopathological investigations. Based on clinical and histopathological examinations, topical application of microemulsion-based hydrogel of sesame oil can effectively prevent skin damage induced by UV radiation and is therefore suitable for skin products. [ABSTRACT FROM AUTHOR]

A hybrid molecular simulation, as a combination of molecular dynamics and Grand Canonical Monte Carlo simulation, is performed to investigate the storage capacity of hydrogen in carbon nanostructure adsorbents. Pure graphene sheet, nitrogen-doped graphene sheet, palladium-decorated graphene sheet and nitrogen-doped graphene sheet decorated with palladium atoms are selected for this purpose. Palladium is added to the structure in atomic and nanoparticle forms. Initially, all selected systems are optimized using density functional theory (DFT). The atomic charges of various structures are incorporated in the hybrid simulation. Then, hybrid simulations of hydrogen adsorption in different structures are performed at a temperature of 300 K in the pressure range of 1–40 bar. Simulation results show that among various structures, the simultaneous doping of graphene sheet with nitrogen atom and decoration of sheets by palladium atoms could increase the storage capacity by about 437% in comparison to pure graphene. In addition, the atomic form of palladium is more efficient than its nanoparticle form. Finally, comparing the adsorption capacity of the proposed structure with the target set by the US Department of Energy for 2020 indicates that proposed nanostructure can improve this target for hydrogen storage in comparison with previous carbon structure materials. Image 1 • Hybrid GCMC-MD simulation is performed to investigate H 2 storage capacity. • Graphene surface is modified by substitution of N atoms and decoration with Pd atoms. • Novel structure enhances H 2 storage capacity about 437% comparing to pure graphene. • Pd in atomic form yields more adsorption capacity toward Pd nanoparticle decoration. • Novel nanostructure could meet DOE target for H 2 volumetric capacity for year 2020. [ABSTRACT FROM AUTHOR]

In this study, transition metals (TM) such as palladium (Pd) have been introduced on co-doped graphene and defect graphene sheets with nitrogen and boron ad-atoms to investigate the potentials of new adsorbents for hydrogen storage. The first principle studies using density functional theory (DFT) and DFT-D3 correction dispersion were undertaken to calculate the adsorption energy of hydrogen molecule on the graphene sheet. The results showed that applying Pd transition metal could enhance adsorption energy of hydrogen molecules towards pristine sheet. The main problem in applying transition metal on graphene sheets was concerned with clustering. However, the current defects in graphene sheets prevent clustering event. Our simulation results suggested that these defects reduced hydrogen adsorption and substitute dopants such as nitrogen and boron together on graphene sheets could improve the adsorption energy. Thus, two various forms of Pd decorated N B co-doped as hexagonal and double carbon vacancy (DCV) were introduced as new structures for hydrogen storage. A physical adsorption, which is appropriate for reversible hydrogen storage, was implemented for both novel adsorbents. In the two various forms of N B co-doped structures, DCV had the optimum adsorption behavior as adsorption energy level and density of state (DOS) phenomena. Moreover, the results of adsorption energy using DFT method were consistent with that of DFT-D3 correction dispersion and higher amounts of adsorption energy in DFT-D3 method were obtained. Finally, results introduced Pd decorated N B co-doped graphene sheets as a novel material for hydrogen storage. [ABSTRACT FROM AUTHOR]

The aim of this study was to prepare and characterize a new nanocarrier for oral delivery of tamoxifen citrate (TMC) as a lipophilic oral administrated drug. This drug has low oral bioavailability due to its low aqueous solubility. To enhance the solubility of this drug, the microemulsion system was applied in form of oil-in-water. Sesame oil and Tween 80 were used as drug solvent oil and surfactant, respectively. Two different formulations were prepared for this purpose. The first formulation contained edible glycerin as co-surfactant and the second formulation contained Span 80 as a mixed surfactant. The results of characterization showed that the mean droplet size of drug-free samples was in the range of 16.64–64.62 nm with a PDI value of < 0.5. In a period of 6 months after the preparation of samples, no phase sedimentation was observed, which confirmed the high stability of samples. TMC with a mass ratio of 1% was loaded in the selected samples. No significant size enlargement and drug precipitation were observed 6 months after drug loading. In addition, the drug release profile at experimental environments in buffers with pH = 7.4 and 5.5 showed that in the first 24 h, 85.79 and 100% of the drug were released through the first formulation and 76.63 and 66.42% through the second formulation, respectively. The in-vivo results in BALB/c female mice showed that taking microemulsion form of drug caused a significant reduction in the growth rate of cancerous tumor and weight loss of the mice compared to the consumption of commercial drug tablets. The results confirmed that the new formulation of TMC could be useful for breast cancer treatment. [ABSTRACT FROM AUTHOR]

In this study, molecular dynamics simulation is applied to investigate drug transport in both pure state and conjugated with neutral gold nanoparticle (AuNP) as a drug carrier inside dipalmitoylphosphatidylcholine (DPPC) membrane. Flutamide (Flu) as a hydrophobic and Glutathione (GSH) as a hydrophilic anticancer drug are selected as the case studies. Dynamics of each drug including adhesion on and penetration into the cell membrane are investigated. Pure and conjugated form of drugs inside the water and near the membrane are studied. Simulation results show that the interaction between drug molecules and DPPC changes after drug conjugating with AuNP. GSH, as a hydrophilic drug, intends to remain above the membrane bilayer and after conjugating with AuNP diffuses inside DPPC. However, hydrophobic Flu molecule likes to diffuse inside DPPC, but after conjugating with AuNP, its diffusion inside the lipid bilayer decreases, and its retention time at the surface of DPPC increases. Presence of Flu-NP at the surface of DPPC could enhance its impact on blocking dihydrotestosterone binding at androgen receptors resulting in tumor cell growth arrest. In addition, the tendency of GSH-NP for diffusion to the DPPC is a positive factor for the successful transport of heavy metals such as AuNP without rapid clearance through either the hepatobiliary pathway or the renal system. In conclusion, such MD simulation results may solve problems in nanomedicine translation and turn into a bridge toward maximizing targeting and minimizing nanotoxicity of metal NPs. [Display omitted] • Atomistic MD simulation was performed for drug transport inside DPPC membrane. • Gold nanoparticle was selected as a drug carrier. • Flutamide and Glutathione were selected as hydrophobic/hydrophilic anticancer drugs. • AuNP changed mechanism of drug interaction with LBL at pure and conjugated states. • Drug conjugated with NP enters from its NP side chain inside lipid bilayer. [ABSTRACT FROM AUTHOR]

The physicochemical properties of a new lithium ionic liquid (LiTFA) such as density, viscosity, ionic conductivity, and self-diffusion coefficient were calculated using molecular dynamics simulations. The backbone of this new lithium ionic liquid is oligo-ethylene glycol monomethyl ether ( n = 3). The structure of this new ionic liquid was initially optimized by the density functional theory (DFT). The optimized structure showed that the net charge of LiTFA in the gas phase was less than | ± 1e|. This optimized structure was used in MD simulations to calculate physicochemical and transport properties of this new lithium ionic liquid. Calculated results for density, viscosity, ionic conductivity, and self-diffusion coefficient at 303 K were consistent with the experimental data. Moreover, the mechanism of ionic migration in the lithium ionic liquid matrix was investigated in details. Results showed that the mechanism of lithium cation migration can be described by lithium ions hopping from one cage to another and ion pair transfer from one point to another. Also, according calculated results, it was concluded that the main reason for low ionic conductivity of this new ionic liquid is low rate of cation migration from one cage to another or low rate of ion pair transfer in the system. [ABSTRACT FROM AUTHOR]

In this study, molecular dynamics simulation has been used to investigate the interactions of both chiral forms of phenylglycine amino acid (R- and S-isomers) with micropores of ZSM5-zeolite. Calculated results show that phenylglycine molecules interact with zeolite surface by electrostatic interaction of their positively charged ammonium group and negatively charged carboxylic group. This leads to the formation of two hetero hydrogen bonds between amino groups and oxygen of zeolite framework and also one hydrogen bond between the carboxylic groups and the zeolite surface. Further analyses show that S-isomers have stronger interactions with zeolite surface in comparison to R-isomers. So, movement, radius of gyration and angle of orientation of S-isomers inside nanopores are decreased, while R-isomers interact more strongly with each other. However, both chiral forms have diffusive behaviour along the pores with the self diffusion coefficient of about two orders of magnitude less than that in free water. [Figure not available: see fulltext.] [ABSTRACT FROM AUTHOR]

Uniform stable chitosan nanoparticles (CS NPs) loaded with sodium ceftriaxone (CTX) were prepared using the ionic crosslinking method by applying a monovalent salt. To achieve NPs with a minimum polydispersity index (PDI), minimum size, and maximum entrapment efficiency of the drug (EE %), the effect of NaCl salt concentration and pH of CS solution was investigated using a 32-full factorial design. Then, the stability of CTX-loaded CS NPs over six-month storage was investigated. Surface charge density was calculated using Gouy-Chapman theory. Then, minimum inhibitory concentration and minimum bactericidal concentration of free CTX and salt-assisted CTX-loaded CS NPs were determined against Staphylococcus aureus and Escherichia coli as aerobic bacteria, and Bacteroides fragilis as anaerobic bacteria. Results suggested that optimized NP was 265 nm in size with a PDI value of 0.075, and high drug EE% of 80% with high stability over 6 months. Results of time-kill assays revealed that the salt-assisted CTX-loaded CS NPs could thoroughly kill the E. coli and B.fragilis bacterium after 8 h, and S.aureus bacterium after 10 h, while free CTX could kill all bacteria after 24 h. Finally, the salt-assisted CTX-loaded CS NPs provide uniform and stable NPs with more controlled release and higher antibacterial effect compared to free CTX. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Salt-assisted chitosan nanoparticles containing Metronidazole were prepared. • Effect of NaCl salt on the NPs stability was studied by Gouy-Chapman theory. • The drug release behavior of nanoparticles was compared with free drug. • Efficacy of salt-assisted nanoparticles against Bacteroides fragilis was examined. • Uniform NP with controlled drug release and high antibacterial effect was obtained. In this paper, the salt-assisted chitosan nanoparticles (CS NPs) containing metronidazole (MTZ) were prepared using the ionic gelation technique in the presence of NaCl. The effect of different concentrations of NaCl on particle size, zeta potential, polydispersity index (PDI), and entrapment efficiency (EE %) was investigated. Also, the stability of MTZ-loaded CS NPs in the absence/presence of NaCl was evaluated over a 6-month storage period. Furthermore, drug release at pH = 7.4 was examined and the corresponding mechanism was explored. Finally, the time-kill assay of free MTZ and salt-assisted MTZ-loaded CS NPs against Bacteroides fragilis was performed by applying the minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC). It was found that in the presence of 20 mM NaCl, the optimum NPs can be achieved with the particle size of 284 nm, PDI of 0.099, EE% of 57.4 %, and zeta potential of +46.32 mV. More stability of salt-assisted nanoparticles, as well as lower size enhancement versus time, were observed due to higher surface charge density calculated using the Gouy-Chapman theory. The in-vitro drug release profiles demonstrated a more controlled drug release of MTZ from CS NPs compared to free MTZ, because of the shrinkage properties of CS at high pH. The kinetic modeling of drug release approved the Fickian diffusion of drug based on the Korsmeyer-Peppas model. The time-kill plots confirmed the higher antibacterial activity of salt-assisted MZ-loaded CS NPs compared to the free MTZ against B. fragilis bacterium. In conclusion, the salt-assisted MTZ-loaded CS NPs prepared in the presence of a proper concentration of NaCl, can be an acceptable nanoparticle form for designing MTZ drug delivery systems. [ABSTRACT FROM AUTHOR]

In the present study, using modelling based on experimental data, models for predicting the hydrogen adsorption isotherm were presented. The three Automatic Learning of Algebraic Models (ALAMO), feed-forward artificial neural networks (ANNs), and group method of data handling-type polynomial neural networks (GMDH-PNN) were constructed. The created models were evaluated to predict the equilibrium data of hydrogen storage on carbon nanostructures, including activated carbons doped with palladium (Pd) nanoparticles, fullerene pillared graphene nanocomposites, and nickel (Ni)-decorated carbon nanotubes. The inputs were nanostructure characteristics such as surface area, pore-volume, and thermodynamic conditions such as pressure. The generalization of the trained models was acceptable, and the models successfully predicted the hydrogen adsorption isotherm for new inputs. The relative error percentage for most data points is less than 4%, which demonstrates their applicability in determining adsorption isotherms for any operating conditions. By performing error analysis calculations, it was shown that the ALAMO model has the highest accuracy. Also, sensitivity analysis calculations show that pressure is the most influential parameter in the adsorption process. Besides, by performing Genetic Algorithm (GA) optimization using the ALAMO model, the amount of pressure and adsorbent properties were determined so that the amount of hydrogen adsorption is maximized. According to the optimization results based on the GA, the higher the pressure, the greater the amount of hydrogen adsorption. The nanotubes with a surface area of 194.15 m2/g, a total volume of 1.8 cm3/g, micropore volume of 0.097 cm3/g, and mesopore volume of 0.963 cm3/g, graphene with a surface area of 2977.13 m2/g, a total volume of 1.5134 cm3/g, density of 617.45 kg/m3, and activated carbon at pressures less than 30 bar with a surface of 2546.36 m2/g, a total volume of 1.237 cm3/g, micropore volume of 0.839 cm3/g, and activated carbon at pressures more than 30 bar with a surface of 3027 m2/g, a total volume of 1.343 cm3/g, a micropore volume of 0.9582 cm3/g, and a mesopore volume of 1.23 cm3/g, have the highest amount of stored hydrogen. [Display omitted] • Data modelling for hydrogen gas adsorption on carbon-based adsorbents was performed. • ALAMO, ANN and GMDH-PNN models were constructed for adsorption isotherm modelling. • Trained models successfully simulated hydrogen adsorption isotherms for new inputs. • Sensitivity analysis ranked the most influential parameters for each adsorbent. • Genetic algorithm optimized pressure and adsorbent properties for maximum H 2 uptake. [ABSTRACT FROM AUTHOR]

Objective(s): Sesame oil is a lipophilic compound and has low aqueous solubility and low oral bioavailability. It is possible to enhance sesame oil solubility in aqueous media by applying the microemulsion system in the form of oil-in-water. In this study, the anti-cholesterol and anti-Apoptotic effects of a new combination of sesame oil and honey in a microemulsion form for cardiac muscle cells Apoptosis treatment were investigated. Materials and Methods: Two different formulations were prepared. Tween 80 was used as the main surfactant in both formulations. In the first formulation, glycerin was applied as co-surfactant. Span 80 was applied as a mixed surfactant in the second formulation. Results: Characterization results showed that the average size of droplets of microemulsion samples were in the range of 16.6±0.1-64.6±0.2 nm with a poly dispersity index (PDI) value of less than 0.5. No turbidity and phase sedimentation were observed in certain samples in a period of 6 months after the preparation, which confirmed the high stability of samples. The in-vivo results in Wistar male rats with heart failure showed that applying sesame oil and honey in the microemulsion form caused a significant reduction in the Apoptosis level. In addition, favorable therapeutic effects for microemulsion administration was observed in comparison to the Atorvastatin drug consumption. Furthermore, the protective effect of microemulsion dosage was more obvious with increasing the oil percentage and adding honey as a hydrophilic additive. Conclusion: Results confirmed that the new formulation containing sesame oil and honey as natural components with nano particle size could be useful for cardiac muscle cells Apoptosis treatment. [ABSTRACT FROM AUTHOR]

CL-20, a high-energy material with a cage-like structure, is considered the most powerful explosive today. It is usually prepared via nitration with concentrated nitric and sulfuric acid, but this technique pollutes the environment. In this article, CL-20 was synthesized by nitration of 2,6,8,12-tetraacetyl 2,4,6,8,10,12-hexaazatetracyclo[5,5,0,03,11,05,9]dodecane (TAIW) using a clean nitrating agent, heteropolyacids. Using the new nitrating agent caused the elimination of concentrated sulfuric acid during the reaction. This is an environmentally friendly technique. [ABSTRACT FROM AUTHOR]

In this study, a hybrid molecular dynamics--grand canonical Monte Carlo simulation is carried out to investigate the storage capacity of methane in a new nanostructure adsorbent called pillared graphene. This new nanostructure is composed of graphene sheets in parallel with vertical carbon nanotubes (CNTs), which act as their holders. The adsorption ability of this new structure is compared to graphene sheets to evaluate its potential for methane storage. The results show that in a specific adsorbent volume, applying pillared graphene increases the number of adsorbed methane up to 22% in comparison to graphene sheets. Given the application of various isotherm models such as Langmuir, Freundlich, Sips, and Toth and calculation of their parameters, it is predicted that methane adsorption on pillared graphene displays a heterogeneous behavior. Furthermore, the effects of geometry parameters such as CNTs diameter, the number of CNTs, and graphene sheets layer spacing on the methane uptake are investigated. The results show that the pillared graphene containing 1 CNT per 30 nm² graphene sheet areas provides the best configuration for methane adsorption. This optimum structure is characterized by a small diameter of about 0.938 nm and an optimal layer spacing of about 1.2 nm. Finally, our results show that this kind of pillared structure can be suitable for methane storage. [ABSTRACT FROM AUTHOR]