Due to the challenges of maintaining serum levels in a safe therapeutic range (1–3 µM), Clozapine is one of the most promising medications for managing schizophrenia. Recently the barrier to the broader use of clozapine has been recognized to be the measurement of clozapine levels, which is however challenging due to the complexity of serum samples. The determination of clozapine is mainly conducted through a novel, simple, rapid and sensitive air assisted dispersive liquid-liquid microextraction based on solidification of organic droplet method that has been developed and validated by high-performance liquid chromatography with UV detection in human serum. In this method, due to the usage of an organic solvent with a low density and appropriate melting point, no microsyringe or ?ber is required to support the organic microdrop. Furthermore, the extractant droplet can be collected easily by solidifying it at low temperature. 1-Undecanol was selected as extraction. The optimization of Parameters that in?uence extraction ef?ciency, i.e., volumes of extracting solvent, pH, and salt effect, were performed using a factor by factor approach. Enrichment factor for clozapine under optimal conditions was 128. The limit of detection was 1.34 ng/mL in serum sample. The proposed method was successfully applied to the determination of clozapine in serum samples of a person under clozapine therapy.

This study was conducted to apply the Atume’s series in the absolute prediction of melting and freezing points of a wide range of saturated liquid and solid hydrocarbons. The calculated results that were obtained, shows that a range of 92% to 99% accuracy was theoretically achieved when compared to experimental results. Basically, precise interpolations were deployed by equating the energies released by frozen liquid molecules to the energies absorbed by their corresponding boiling molecules; which represents their lower and upper energy fixed points respectively. These two fixed points were also found to vary infinitesimally and inversely to each other. The energies absorbed or released, molar masses, and trigonometric properties formed the basis for this method. In branched chain hydrocarbons, the melting points of their corresponding linear molecules were also used as reference points to determine their melting and freezing points; indicating the mathematical relationships between their fixed points and trigonometric properties.

This study reports the phytochemical constituents and anti-diarrhoeal potentials of leafextracts of Corchorus olitorius Linn. (Malvaceae) and that of aerial part of Scoporia dulcis Linn. (Lantaginaceae) in rats. Samples were collected in December, 2016 from Nnewi-ichi, Nnewi, Anambra State and Mandara-Abdu, Biu- Borno State, Nigeria, respectively. The phytochemical screening of the C. olitorius and the aerial part of S. dulcis extracts were conducted using standard methods; the results revealed the presence of cardiac glycosides, flavonoids, free and combined reducing sugar and tannins. Saponins was only found in S. dulcis. The diarrhoea was induced in rats by castor oil-induced method. The rats were grouped into 3 rats of 5 groups for each extract; groups I and II served as negative and positive control, while groups III, IV and V as treatment groups. The results showed a non-dose dependent but significant (p<0.05) effects with the lowest mean number of defecations at 6.67±1.70 and 10.33±0.94; and highest protections of 75.00% and 61.27% respectively at the same dose of 300 mg/kg bd. wt. for C. olitorius and S. dulcis. Comparatively, C. olitorius showed significantly (p<0.05) low severity of diarrhoea relative to S. dulcis. Thus, it showed reduction in the faecal output and protection of the rats from diarrhoea induced by castor oil. These observed results could explain their use as anti-diarrhoeal agents in African Traditional Medicine especially in Nigeria where the plants are used.

In this study, a bacterial detection technique utilizing benefits of both positive and negative dielectrophoresis has been simulated with COMSOL Multiphysics. The two dimensional proposed model has six microelectrodes across microfluidic channel. Four of them were positioned on the upper side and the rest were positioned on the bottom side of the microchannel, which serve as a bacteria concentrator using negative dielectrophoresis and as a bacteria detector using positive dielectrophoresis, respectively. In this simulation, the target particle is Escherichia coli that was flowing into the microchannel and repelled under negative dielectrophoretic force exerted by the upper side microelectrodes, and were pushed toward the bottom side microelectrodes situated at the downstream. Finally, concentrated bacteria have been captured and detected by dielectrophoretic impedance measurement method. The numerical simulation proved that negative dielectrophoretic force could increase sensitivity with respect to the absence of the negative dielectrophoretic force and eventually, results represented that 80 percent of releasing E. coli bacteria trapped near bottom side microelectrodes.

A novel method developed for the synthesis of resol based phenol-aniline-formaldehyde (PAF) resins by in situ generation of ammonia using magnesium hydroxide and ammonium chloride as reagents in the presence of phenol, aniline and formaldehyde. The synthesized PAF resol resins were characterized by IR, NMR spectroscopic methods, thermal stability by thermogravimetric analysis (TGA) and thermal properties by differential scanning colorimerty (DSC). Free phenol and free aniline of PAF resins were determined using gas chromatography and also these resins characterized for elemental analysis, inherent viscosity, molecular weight and gel time. DSC results illustrated that the glass transition temperatures of PAF resins exhibited in the range of 72-110 °C, whereas TGA results depicted that the thermal stability of the PAF resins revealed in the range of 516-548 °C. In situ generation of ammonia showed higher thermal stability and lower content of free phenol and free aniline in PAF resin.

The present paper focuses on a unique, optimized process of completely dissolving rhodium that can be employed on a large scale. Dissolution of rhodium has always been a challenging aspect of rhodium metallurgy due to its poor solubility even in mineral acids under ordinary conditions. In this paper, we present a means of achieving complete dissolution of rhodium powder in aqua regia using an experimentally optimized set of process parameters including solvent volume, temperature and heating time. The result is a solution in which the rhodium is completely dissolved which is confirmed by using optical microscopy at 50x magnification. Further, through the outcome of the experiments, it is concluded that it is possible to qualitatively ascertain the extent of rhodium content in the powder by observing the color of the solution. Comparison is also carried out with results obtained from dissolution experiments employing non-optimized process parameters in aqua regia as solvent.

In this study, the processes led to the production of gasoline and reactions resulting in increasing the octane number in the catalytic conversion unit with continuous resuscitation has been described first then simulated with Petrochem software. Considering all the research and investigations, the best recommended values of operational variables for producing high quality gasoline at nominal capacity has been achieved to account for temperature 525 degrees centigrade in the reactors input, flow rate of 22 tons per hour with 93% hydrogen purity, pressure 5.5 relative bar of the circulating gas compressor output, concentration of 0.9 percent weight of catalyst chloride, Naphtha hydrogen purification unit which resulted in the production of 25630 gasoline barrels per day and 0.37 volume percent benzene that the mass efficiency of the catalytic converter.

Bangladesh is a riverine country where arsenic bearing silt and sediments coming from Himalayas via different rivers (the Padma, Jamuna and Meghna) gets deposited in the groundwater aquifers at different locations of Bangladesh. Groundwater is the most dependent form of sources for drinking in this area, unfortunately arsenic is of extensive amount (more than 50 ppb) found in this groundwater. Fourteen water samples from different depth of tube well, 8 soil samples from topsoil (15 cm) and subsurface (30 cm) and 7 different types of food materials were collected from Alampur Village, Amjhupi Union at Megerpur district. Water samples are preserved by HNO?3 for maintaining pH (2-3).Food and food materials were digested with HNO3- H2SO4 in order to determine the arsenic by Ag-DDTC, UV-visible method. The arsenic of tubewell water was beyond the Bangladesh acceptable limit and arsenic in food materials were with the limit of Australian food hygiene limit (1 mg /kg). Concentration of arsenic in topsoil (15 cm) was higher than arsenic in the subsurface (30 cm). The values of arsenic in food materials was lower, which indicated that arsenic from tubewell water is adsorbed in soil but not to propagate food materials. It might be due to the type of soil.

Biological application of nanoparticles (NPs) is a rapidly developing area of nanotechnology, providing new possibilities in the diagnosis and treatment of human diseases. Nowadays, NPs have shown abilities to be used as alternative treatment for difficult diseases. Therefore, it is important to understand NP chemistry, preparation, interaction and possible mechanisms involved in its interaction with cancer cells and bacterial membranes. This study reports comparison between Au, Ag and ZnO NPs, and discusses their toxicity and physicochemical properties. In addition, this work aims to review different strategies of surface modification and functionalization of colloidal nanoparticles.

Rice is a major diet and staple food in Iran. The most common organophosphorus pesticide used in rice paddies of this area is diazinon. The objective of this research is to determine the concentration of diazinon in soil and rice grains and specify health risk assessment of diazinon in rice when marketed. 30 mixed samples were collected from paddies. High Performance Liquid Chromatography was used to distinguish diazinon pesticide in soil and rice. The results show that diazinon was detected in 96.66 percent of the total samples. The average level of this diazinon in rice was 0.4±0.43 (mg/kg-1) three months after harvesting. There was a significant correlation between diazinon concentration of rice grains in all samples (P<0.05). Also, the average level of diazinon in soil was 0.132±0.092 (mg/kg-1). There was no significant difference between the average diazinon concentration in the soil of five zones (P>0.05). The result indicates that this amount is higher than the MRLs allowed by the European Union and Iran. Target Hazard Quotient was applied to assess human health risk for adults, women and children. Although estimated THQ for all target population is less than 1 that can be a slight non-carcinogen health risk for human.

Crops, soil and fish from irrigation farms were investigated in the Upper East Region of Ghana. Questionnaire was administered to collect pesticide use information from farmers, and tomatoes, okro, pepper and garden eggs as well as fish and soil samples were collected and analysed using Gas Chromatography-Electron Capture Detector (GC-ECD). The results were compared with standard acceptable Maximum Residue Limits (MRLs). The results indicated that up to 35.9% of 50 respondent farmers frequently cultivated tomatoes. 50% of the farmers have been using agrochemicals for the past 5 years, with glyphosphate as the most commonly used (42%). 65 % of the farmers indicated that information on proper use or handling of agrochemicals was obtained from colleague farmers. High levels of organochlorine residues (2.232-5.112 ng/g) were found in okro and garden eggs from the Tono site, and also pepper and tomatoes from Pungu site. 6 pesticides residues were found in 5 varieties of tomatoes samples analysed with Lindane and Aldrin having the highest concentration of 0.00069 and 0.027 µg/g respectively. 4 soil samples contained detectable levels of ß-HCH and a-Endosulfan (organochlorines), while all 6 samples had one or more traces of 10 organophosphate pesticides. Chlorpyrifos was widely available and in quite high levels. 21 organochlorine residues were detected in tilapia and mud fishes, 17 in fishes from the Precast yard water. Residual concentration of Aldrin and Cis-heptachlor (1069.7 ng/g and 780.7 ng/g respectively) in tilapia from the Tono dam was noted to be above the acceptable limits.

Nutritional and structural analysis of S. mycrophylla were investigated using standard methods. Elemental analysis of the purified S. mycrophylla gum sample revealed the content of potassium, sodium, calcium, manganese, magnesium, iron and zinc to be 600.0 ± 1.52 mg/g, 300.23 ± 0.2 mg/g, 0.31 ± 0.00 mg/g, 410.33 ±1.0 mg/g, 149.6 ± 4.60, 8.7±0.00 mg/g and 61.1±0.22 mg/g respectively. Gum had high content of potassium, sodium, magnesium and zinc and lower concentration of calcium, manganese and iron. Proximate analysis shows moisture content to be 5.70 ± 0.15%, Ash content 2.80±0.05%, Protein content 1.43 ± 0.01%, crude fiber 4.30 ± 0.01%, and crude fat 1.50. ± 0.03%, and carbohydrate 85.98±1.10%. These results compared favorably with acacia senegal gum (gum arabic) and makes this exudate gum highly recommendable for use in food and pharmaceutical industries. NMR spectroscopy revealed that the gum is a galactomannan type polysaccharide with mannose/ galactose ratio of 2.60. Due to its good physicochemical properties and mannose/ galactose ratio, Sweitenia mycrophylla galactomannan could be a useful polysaccharide for food and pharmaceutical industry.

Via Box-Behnken method, we evaluated the influence of various factors on absorption, including the amount of absorbent, the speed of stirring the solution and absorbent, pH of solution, time of contact, and various concentrations of violet methyl colour, to obtain optimum conditions. The maximum extent of violet methyl removal was found at 100 mg/L concentration, pH = 4.6, contact time = 50 minutes, 120 rotation speed, and absorbent dose = 1.488 g/L (0.0744 gram in 50 millilitre). In order to determine the reaction mechanism, two kinetic models were used, namely pseudo-first-order and pseudo-second kinetics models. The adsorption kinetics followed pseudo-second order model, and the mechanism of chemical reaction was the rate-limiting step. Furthermore, the Langmuir and Freundlich Isotherms were considered for absorbing the violet methyl on the palm fiber absorbent. The adsorption isotherms showed a balanced relationship between the materials adsorbed on the adsorbent (qe) and a balanced concentration in the solution (Ce) at a constant temperature. This method was used to remove the violet methyl colour from real samples such as industrial sewage, tap and river water.

The current ongoing scientific debate deals with accumulation of hydronium ions (H3O+) on water surface. Elevated interfacial concentration measured by using Raman spectroscopy. A strong surface affinity of H3O+ indicated by Raman spectroscopy under similar conditions. Ion adsorption phenomena, H3O+ formation and its structural activity emphasized in our study. Asymmetric water ion adsorption clearly observed in our research.

In this research study, we have synthesized a library of 2-substituted-1-(2-(5-((5-5-benzoyl-1H-benzo[d][1,2,3]triazole-1-yl)methyl)-2-thioxo-1,3,4-oxadiazol-3(2H)-yl) acetamido)-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylic acids from 1H-benzo[d][1,2,3] triazole-5-yl)(phenyl)methanone. The synthesized compounds were characterized using 1H NMR, 13C NMR, C,H,N elemental analysis and mass spectroscopy studies. All the compounds were investigated for their in silico ADME prediction properties, in vitro antibacterial activity against four bacterial strains, antifungal activity against two fungal strains, and antimycobacterial activity against the H37Rv. All the compounds revealed good to moderate activity against the bacterial strain. Among all the compounds, 6b and 6f showed better antimycobacterial agents compared with that of the standard drug ciprofloxacin and pyrazinamide, whereas 6a, 6b, and 6e were found to be excellent antifungal and antibacterial agent compared standard drugs clotrimazole and ciprofloxacin. The results of the in-silico analysis depicted that the synthesized compounds had excellent drug-likeness properties.

As (III) regularly requires oxidation to As (V), before it can be removed from water. Here, we reported photocatalytic removal of As (III) as well as adsorption of As (III) and As (V) using a novel, porous magnetic Ag/TiO2/Fe3O4@GO nanocomposite which was characterized via FT-IR, XRD, SEM, and TEM. A mathematical model (the central composite design) was used to estimate the relationship between the observed adsorption and our set of variables including initial concentration of arsenic ions, adsorbent dosage, pH, and the contact time. An optimum adsorption capacity of about 91% was observed for As (III) using 20 mg adsorbent with 24 ppm initial concentration of As (III), at pH = 5, within 90 min, and room temperature. Likewise, an optimum adsorption capacity of about 87% was observed for As (V) using 11 mg adsorbent with 17 ppm initial concentration of As (V), at pH = 3, within 30 min, and room temperature. The electrostatic factors between surface charge of nanocomposite and arsenic species were used to explain adsorption behavior of As (III) and As (V) at different conditions. The Langmuir isotherm equations best interpreted the nature of adsorption of As (III) and A (V). It was found during phocatalytic process maximum R% was about 63% for As (III) using 40 mg photocatalyst.

In this work, sol-gel process was chosen to produce a photocatalytic film to degrade methylene blue. To study the structural and morphological properties, a base sol of TTIP, I-PrOH, and DEA were created. Then, with addition of 45 g/L PEG 2000, 30 g/L TiO2, and 15 g/L PEG 2000+30 g/L TiO2, three other additional sols were produced. The results of the thermogravimetry and differntial thermal analysis indicated that a calcination temperature of 550 °C is sufficient to calcinate all four layers formed in four sols. Structural X-ray studies showed that, calcination temperature is dependent of the composition. The results of this study revealed that, substrate will have an effect on the photocatalytic behavior. It was concluded that the rough sand blasted surface because of creating more film islands that enhances photocatalytic behavior is a better substrate surface condition. Degradation of Mb showed that as a result of more TiO2 corporation in the film produced by the fourth sol, the fourth sol is superior in terms of photocatalytic behavior. Also it was found that, degradation of Mb is dependent on the initial concentration; and the higher initial concentration, the lower is the efficiency.

In this work, the complete structural, vibrational, electronic, and spectroscopic properties (1H, 13C NMR, UV–vis) and, natural bond orbital (NBO), Frontier molecular orbital (FMO) analysis of ethyl,1-methyl-4-phenylpiperidine-4-carboxylate (pethidine) and 2-(2-((2,6-dichlorophenyl)amino)phenyl)acetic acid (diclofenac) drugs were investigated in the gas and liquid phases by using the density functional theory (DFT/B3PW91) method and DGDZVP level of theory. Moreover, CIS-DGDZVP was used to calculate the energy and wavelength absorption (?max) of electronic transitions and its nature within the pethidine and diclofenac drugs. Therefore, for further analysis of these drugs, the effects of solvents on UV-vis and NMR spectra were investigated. The results revealed that the polarity of the solvents plays a crucial role in the structure and properties of the pethidine and diclofenac drugs. The 1H and 13C NMR spectra, NBO, the amount of global hardness, softness, ionization energy, electron affinity energy, the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals analysis, hybridization, zero-point energy (ZPE), total energy (ET), Dipole Moment (m), polarizability (a), MEP, bond lengths, bond angles, and electro negativity were calculated in the gas and liquid phases. 3D-plots of the molecular electrostatic potential (MESP) for the studied compounds were investigated and analyzed to assess the distribution of electronic density of orbitals and nucleophilic sites of the selected molecules. The results of the spectra showed that the solvents had greater effects on pethidine. Nevertheless, as for CH3OH solvent, the zero-point energy equals to 0.344085, the total energy equal to 226.673 kcal/mol and dipole moment equal to 2.520 a.u were produced.

In the present study, we successfully synthesized a series of indoles with a variety of aromatic aldehydes via one-pot route. The excellent results of the bis(indoly) methane (BIM) derivatives was obtained at the presence of 5.0 mol% p -toluene sulfonic acid in acetonitrile at room temperature using conventional process. All the as-synthesized compounds were bioactive. The synthesized BIM derivatives were evaluated for the antibacterial activity (in vitro) against the Staphylococcus aureus, and the results were compared with the standard Kanamycin. The results confirmed that, majority of the as-synthesized compounds revealed splendid antibacterial activity.

In this work, a novel chemically adsorbent based on Zn2Al-layered double hydroxide (LDH) that modified by indigo carmine (IC) (Zn2Al-LDH/IC) was synthesized. The chemical composition and morphology of the synthesized Zn2Al-LDH/IC were investigated using the X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET), field emission scanning electron microscopy (FE-SEM), and energy-dispersive X-ray spectroscopy analysis. Response surface methodology (RSM) using the central composite design (CCD) is applied to optimize the adsorption process parameters for Cd(II) removal from the aqueous solution using a novel chemically modi?ed nano Zn2Al-layered double hydroxide (Zn2Al-LDH/IC). The combined effect of adsorption parameters such as contact time, initial Cd(II) concentration, adsorbent amount and initial pH of solution were studied. The results obtained by ANOVA analysis displayed the relative significance of the process parameters in the adsorption process. The optimum conditions to remove Cd(II) from aqueous solution were at the initial Cd(II) concentration of 52 mg/L-1, pH 4.13, the adsorbent dose 0.06 g, temperature of 36.5 °C and contact time 36 min. In optimum conditions, high adsorption efficiency and maximum adsorption capacity were 47.3% and 6.11 mg/g, respectively. Adsorption of Cd(II) by nano Zn2Al-LDH/IC could be well examined with Langmuir and Freundlich isotherms and the pseudo second-order kinetic model was fitted to the adsorption kinetic data. Furthermore, the thermodynamic data exhibited that the adsorption process of Cd(II) by nano Zn2Al-LDH/IC was spontaneously and exothermic.

In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The calculated negative values of adsorption energy, Gibbs free energy changes, and great amounts of thermodynamic equilibrium constants demonstrated nalidixic acid adsorption on the surface of B12N12 was spontaneous, irreversible and experimentally feasible. The values of adsorption enthalpy changes and specific heat capacity (CV) revealed that, the interaction of the adsorbate and adsorbent was exothermic and B12N12 was an ideal nanostructure for the construction of new thermal sensors for detection of nalidixic acid. The influence of temperature on the thermodynamic parameters was also investigated and the results demonstrated that, the adsorption process was more favorable at room temperature. The NBO results indicated in all of the studied configurations covalent bonds were formed between nalidixic acid and B12N12 and their interaction was chemisorption. The density of states (DOS) spectrums showed that, the bandgap of boron nitride nanocage after the adsorption of nalidixic acid decreased from 14.864 (eV) to 7.314 (eV), indicating that the electrical conductivity of B12N12 improved significantly in the adsorption process and B12N12 is an appropriate sensing material for developing novel electrochemical sensor to nalidixic acid determination. The important structural parameters including chemical hardness, chemical potential, dipole moment, electrophilicity and maximum charge capacity were also computed and discussed in detail.

In the present study, we successfully synthesized a series of indoles with a variety of aromatic aldehydes via one-pot route. The excellent results of the bis(indoly) methane (BIM) derivatives was obtained at the presence of 5.0 mol% p -toluene sulfonic acid in acetonitrile at room temperature using conventional process. All the as-synthesized compounds were bioactive. The synthesized BIM derivatives were evaluated for the antibacterial activity (in vitro) against the Staphylococcus aureus, and the results were compared with the standard Kanamycin. The results confirmed that, majority of the as-synthesized compounds revealed splendid antibacterial activity.

Thermal insulators based on ethylene propylene diene terpolymer (EPDM) is an effective class of extreme temperature thermal insulators due to their outstanding heat, mechanical and ablative characteristics. This classed insulator is often reinforced by Kevlar pulp and fumed silica. Ammonium sulfate and antimony trioxide combination have been added as a flame retardant. To improve the elastomer ablative characteristics, multi-walled carbon nanotubes (MWCNTs) were added. We have studied different MWCNT concentrations. In this work, we investigated the effect of the MWCNTs content on the characteristics of the selected insulating formulation based on EPDM. The maximum improvement of tensile strength was 60%. Thermal stability increased by 27% through thermal gravimetric analysis (TGA-DTG), while the ablation resistivity was significantly increased by 60%. The weight loss of the 10 phr MWCNT sample decreased by 40% compared with that of the neat sample. Besides, an increase in ablation rate by 60% was recorded with the same sample.

The molecular dynamics (MD) simulation of two structures of human insulin hexamers (Zn-hexamer and Znfree-hexamer) in explicit solvent was performed and the role of the Zn2+ ions in the hexamer’s cavity as it may affect the propensities of the dissociation of insulin hexamer into dimers and monomers investigated. The starting structure of the Zn-hexamer contains two cavity water molecules and two Zn2+ ions in addition to the amino acids residues of the insulin hexamer while the starting structure Znfree-hexamer is made up of only the amino acids residues of the insulin hexamer. The MD simulation was performed for 1 µs under the isothermal-isobaric conditions (NPT) conditions using the GROMACS software, amber ff99-SB force field, TIP 3P water model with periodic boundary conditions imposed on x-, y- and z- directions. Structural analyses of the two experimental structures were carried out and root mean square deviations (RMSD) and root mean square fluctuations (RMSF) computed from the referenced initial structures. The average RMSD value of the backbone atoms for the Zn-hexamer is 0.293 nm and Znfree-hexamer is 0.785 nm. The structural analysis revealed that, there were dimer’s dissociation and pronounced fluctuations of the amino acids residues in the Znfree-hexamer compared to the Zn-hexamer during the MD simulation. This is evident in the higher inter-dimer distances of the six glutamate-13(ß) residues in the Znfree-hexamer which confirmed the influence of the removal of the Zn2+ ions and cavity water molecules on dissociation of the insulin hexamer.

In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The calculated negative values of adsorption energy, Gibbs free energy changes, and great amounts of thermodynamic equilibrium constants demonstrated nalidixic acid adsorption on the surface of B12N12 was spontaneous, irreversible and experimentally feasible. The values of adsorption enthalpy changes and specific heat capacity (CV) revealed that, the interaction of the adsorbate and adsorbent was exothermic and B12N12 was an ideal nanostructure for the construction of new thermal sensors for detection of nalidixic acid. The influence of temperature on the thermodynamic parameters was also investigated and the results demonstrated that, the adsorption process was more favorable at room temperature. The NBO results indicated in all of the studied configurations covalent bonds were formed between nalidixic acid and B12N12 and their interaction was chemisorption. The density of states (DOS) spectrums showed that, the bandgap of boron nitride nanocage after the adsorption of nalidixic acid decreased from 14.864 (eV) to 7.314 (eV), indicating that the electrical conductivity of B12N12 improved significantly in the adsorption process and B12N12 is an appropriate sensing material for developing novel electrochemical sensor to nalidixic acid determination. The important structural parameters including chemical hardness, chemical potential, dipole moment, electrophilicity and maximum charge capacity were also computed and discussed in detail.

Ag nanoparticle and 1-buthyl-3-methyl imidazolium bromide (1B3MIBr) carbon paste electrode(Ag/NP/1B3MIBr/CPE) amplified sensor was fabricated for determination of rutin in this project. The electro-oxidation of rutin occurs at a potential about 0.4 V at the surface of Ag/NP/1B3MIBr/CPE and this value is less positive than the unmodified CPE. pH = 7.0 was selected as an optimize condition for all of electrochemical investigations in this work and for evaluating electrochemical parameters such as diffusion coefficient (5.0 × 10-6 cm2/s). At the optimized condition for rutin analysis, the differential pulse voltammetry (DPV) peak currents of rutin show a wide linear dynamic range from 0.05-320 µM with a detection limit of 10 nM. Finally, the Ag/NP/1B3MIBr/CPE was used for determination of rutin in soy samples with good selectivity and high sensitivity.

The aim of the present study was to determine the cefixime (CFX) through highly sensitive and simple electrocatalytic method. The electrocatalytic oxidation of CFX was performed on the surface of the modified carbon paste electrode (MCPE) with synthesized nano-sized ZSM-5 zeolite using the cyclic chronoamperometry and voltammetry methods. Also this work probed the application of the nano-zeolite in electrode structure and prepare zeolite MCPE. Due to the porous structure of the zeolite framework, the nickel (Ni) (II) ions were embedded into the zeolite framework through the immersing MCPE with synthesized zeolite in a 1.0 M Ni chloride solution. An excellent redox activity was practically seen for the Ni2+/ Ni3+ couple on the MCPE surface in alkaline solution. The Ni ions were acted as a mediator for the oxidation of CFX and catalyzed the electron transfer in this process. The CFX molecules were successfully oxidized on the surface of proposed electrode. The chronoamperometric method was used and catalytic reaction rate constant (K) was 3.5 ×106 cm3/s-1/mol-1 for the CFX oxidation. This electrocatalytic oxidation had a good linear response in the CFX concentration range of 25×10-6– 25×10-5 M with a regression correlation coefficient of 0.993, and the detection limit (3d) of the method was 26×10-7 M. The diffusion coefficient of CFX molecules (D=6.47×10-5 cm2/s-1) was calculated based on the chronoamperometry studies.

Separation of light hydrocarbons (LHs) is one of the most important and mostly energy intensive petrochemical processes. Several techniques have been developed industrially based on traditional separation methods such as distillation and extraction. However, they mainly suffer from high-energy consumption and low efficiency. Adsorptive separation using porous solid materials and membrane separation are the promising processes to separate the mixture of light hydrocarbons comprising paraffin/olefin mixtures of C1/C2/C3 hydrocarbons. Introducing and developing new porous adsorbents for selective separation of LHs is highly needed because of competitive adsorption and challenging separations that are arising from the similarity in some structural and physicochemical properties of LHs. In addition, separation under the mild condition is of great importance for the application in industry. In this review, we discussed some methods for separation of LHs mixtures and highlighted the recent advances in the separation techniques based on using porous structures especially metal organic frameworks in the form of porous adsorbents and membranes.

BiVO4/Hydroxyapatite (HAP) composite was synthesized successfully by combining co-precipitation process and wet-chemical method. Three composites have been prepared by varying the molar concentration of BiVO4 and HAP and were named as 1:1-BHC, 1:2-BHC and 2:1-BHC respectively. These composites were characterized by X-ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). SEM and TEM images of as prepared composites revealed the BiVO4 nanorods enclosed with HAP nanoflakes while XRD and FTIR results confirmed the formation of nano composites. The composites were then used as photocatalyst for the photocatalytic degradation of malachite green (MG) dye and the photocatalytic activities were compared with that of BiVO4. The 2:1-BHC showed best MG photodegradation, better than BiVO4 itself due to synergistic effects of adsorption of dye particles by HAP and subsequent photocatalytic degradation by BiVO4. The optimum catalyst dose for 2:1-BHC was found to be 0.1 g per 100 mL of 10 ppm dye concentration with initial pH of solution being 6. These results revealed that BHC-composite did possess the features of visible light active photocatalyst and could be used for the degradation of organic pollutants like dyes.

The present study deals with the theoretical investigation of structural, molecular, electronic, and chemical reactivity details of (E)-7-((1H-indol-3-yl)methylene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one (ITHF). The ITHF molecule is characterized by proton nuclear magnetic resonance (1H NMR) and carbon nuclear magnetic resonance (13C NMR) spectral techniques. The Becke-3-Lee-Yang-Parr functional (B3LYP) level of theory at the 6-311G(d,p) basis set was used for the density functional theory (DFT) investigation.

A green synthesis of gold nanoparticles (GNPs) was accomplished by aqueous medium of the Tribulus terrestris (T. terrestris)extract, without the addition of any external chemical reducing agent. Several factors such as pH of the solution, temperature, and concentration of the added extract greatly influence the synthesized nanoparticles. The reduced GNPs were characterized by energy dispersive X-ray (EDX), ultra-violet–visible absorption spectroscopy (UV–Vis), fourier transform–infrared spectroscopy (FT–IR), and scanning electron microscopy (SEM). Formation of GNPs was approved from the change in color of colorless to violet and strong surface plasmon resonance (SPR) was observed at 555 nm using UV-Vis spectroscopy. The size distribution of the GNPs was also revealed by SEM analysis. The size range of the GNPs was from 6 to 25 nm. Similarly, particles with a distinctive peak of gold were examined with EDX. Moreover, the potential of the nanoparticles for biomedical applications have also been confirmed by their antimicrobial activity against Gram positive and negative bacteria. Actualy, this study provides new possibilities of using T. terrestris extract as a capping and reducing agent for the synthesis of GNPs, which may be applicable for the future diagnostic and therapeutic fields.

A magnetically separable catalyst n-butylpyridinium tetrachloroferrate ([C4py]FeCl4) was designed for the removal of trace olefins from aromatic hydrocarbons. The magnetic ionic liquid was prepared via a facile synthetic route and well characterized by FTIR, TGA/DTG, DTA, UV–Visible, and Raman techniques. Then, the effects of different reaction parameters such as molar ratio, reaction temperature, reaction time, and the reusability of the ionicliquid were investigated. It was found that the ionic liquid ([C4py] FeCl4) with 5 wt% of the catalyst at 70 °C for 12 min., exhibited a better performance for olefin removal.The magnetic IL was easily removed from solution using an external magnet, allowing efficiently recovery and without work-up or purification processes.

Naphtha isomerization is one of the reactions present in catalytic conversion process of heavy naphtha. The catalyst is highly active at 80-100 °C; however, due to corrosion, environmental issues, and the lack of appropriate selectivity, it has not been commonly used. In addition, since naphtha conversion catalysts act at 320-450 °C and at this temperature isomerization is not appropriately done, the catalyst did not show good activity in isomerization of light alkanes. The presence of a known concentration of HCl on the catalyst surface will cause the Bronsted places to have stability and maintain the catalytic activity during the reaction. In this research study, the conditional contract arrangement was utilized to extract the relevant knowledge in isomerization for 3 major factors: H2/HC, optimum pH and acidic site in catalyst. Results revealed that, the best range of temperature of light Naphtha in feed was less 30 °C, pressure of recycle gas was more than 35 bar, the H2/HC was less than 0.05, conditions of feed (temperature was less than 35 °C, pressure was more than 19 bar), optimum pH was less than 5.5 and the ratio of metal and acidic site in catalyst was under 6.

In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B3LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement. In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.

The present study is a combined research because it uses qualitative and quantitative methods in order to collect and analyze data by identifying indices and indigenous components of professional competence of hotel, oil and gas industry hotel managers. The qualitative and meta-analysis approach has been used. In a quantitative approach, he has used the fuzzy structural equation modeling method. Finally, based on the data, a new model of sustainable development in the oil, gas and energy industry has been reached. These components are: general professional performance, analytical skills, specific professional skills, general professional skills, job information and awareness, psychological abilities, innovative personality, basic specialized knowledge, job commitment, professional attitude, desire to Job development, intrinsic personal characteristics, and increasing factors that psychological abilities and increasing factors of competence are placed in the fourth level and were identified as the main and most effective dimensions in the development of sustainable development of oil, gas and energy industry. And the element of general professional performance is the least important among the studied dimensions.

The production of phosphoric acid in the world generates an enormous amount of a by-product named phosphogypsum (PG). A large quantity of this PG is stockpiled or dumped into environment, causing several environmental problems. This research study proposes an attractive process for transforming the PG into calcite (CaCO3) and thenardite (Na2SO4). A parallel study of the conversion of pure gypsum (GRH) was also realized to compare their reactivity with that of PG. The following of the PG and GRH conversion reaction was evaluated using by X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FTIR). While, the quality of the products obtained under the optimum condition were proved by scanning electron microscopy (SEM), flame photometer (FP), inductively coupled plasma mass spectrometry (ICP-MS) and thermogravimetric analysis (TGA-DTA). A result revealed that, PG rest more reactive than GRH and yields the desired results at short reaction time under room temperature.

The use of plant products as medicines could be traced as far back as the beginning of human civilization. The medicinal plant “Strychnos innocua (a Loganiaceae plant)” is a deciduous shrub growing 2-12 m tall. This study aimed at using GC-MS to determine the chemical composition and antifungal activity of a root bark methanol extract against Candida krusei. The plant sample was collected and identified at Ahmadu Bello University, Zaria. The maceration extraction method was used to obtain the methanol root bark extract. The chromatogram from the GC-MS analysis revealed sixty-four (64) peaks corresponding to fifty-five phytoconstituents from various organic groups. Among the significant compounds discovered are 9,12-Octadecadienoic acid (5.48%), Benzofuran, 6-ethenyl-4,5,6,7-tetrahydro-3,6-dimethyl-5-isopropenyl-, trans- (6.72%), Tetradecanoic acid, 12-methyl-, methyl ester (6.87%), Ethyl Oleate (8.29%), 1,2-Benzenedicarboxylic acid, butyl 8-methylnonyl ester (9.10%), Linoleic acid ethyl ester (10.31%) with 6-Octadecenoic acid, methyl ester and peak area of 11.42% being considered the highest peak area. In contrast, Bicyclo[13.1.0]hexadecan-2-one with a peak of 0.03% is considered the lowest peak area. It can be concluded that the phytocompounds discovered in the root bark methanol extract of Strychnos innocua could be valuable in treating some human ailments.

2-methoxy-2-hydroxychalcone (2M2HC) and 4-methoxy-2,4-dichlorochalcone (4M24DC) and their metal complexes were synthesized, characterised and confirmed by melting point determination, Fourier transform infrared (FT-IR), UV-Visible, 1H-NMR, EI-MS and AAS spectroscopic techniques. Elemental analysis was carried out and found in agreement with the calculated values. Metal(II) complexes, [M(L1-2)2], [where M = Ni(II), Cu(II), Co(II); L=2-methoxy-2-hydroxychalcone (2M2HC) and 4-methoxy-2,4-dichlorochalcone (4M24DC)] were subsequently prepared. The biological evaluation of the synthesized chalcone derivatives and the metal complexes were carried out. The chalcones and their metal complexes were screened for antioxidant (DPPH; 2,2-diphenyl-1-picrylhydrazyl and ABTS; 2,2-azino-bis(3-alkylbenzothiazoline-6-sulphonic acid) and antimicrobial activities. Overall, the ligands (chalcones) and their metal complexes demonstrated good to moderate antioxidant and antimicrobial activities.

In this case study, the major mechanisms contributing to failure of a petrochemical firewater (FW) pipeline were assessed. The outer surface of FW pipe exhibited general corrosion and formation of noticeable pits due to separation of wrapping coating. The results of XRF, EDS, and XRD analysis demonstrated the presence of Fe2O3, CaCO3, SiO2, and NaCl indicating the presence of iron oxide (Fe2O3) and silica (SiO2) as corrosion products, and CaCO3 and NaCl as sediments found in water. The formation of deposits (precipitates) on the whole internal surface of the pipe and occurrence of general corrosion, under-deposit corrosion, and tuberculation was confirmed by visual inspection and microscopic examination (SEM). The deposits formed in the pipe may originate and/or accelerate corrosion through forming oxygen depleted area under deposit, playing as anodic region compared to the surrounding area and lead to more aggressive corrosive attack under the deposit. Moreover, the tubercles were the main reason of formation of oxygen concentration cells as the oxygen-deficient sites beneath the tubercles playing as anodic regions and surrounding areas act as cathodic regions resulting in localized corrosion.

This study aimed at designing highly potent dengue virus (DENV) inhibitors targeting the NS2B-NS3 protease from 1,2-benzisothiazol-3(2H)-one-1,3,4-oxadiazole (BTZO) hybrid through quantitative-structure-activity relationship (QSAR) and subsequently structure-based design, molecular docking, and ADMET (Adsorption-Distribution-Metabolism-Excretion Toxicity) of the designed BTZO derivatives. A QSAR model was developed to correlate the biological activity with the descriptor calculated from the BTZO hybrid using multiple linear regression. The model was validated and the information from the model was used to design more potent derivatives which were evaluated through molecular docking and ADMET prediction. The QSAR model showed good statistical quality (R2Training = 0.89228, R2predicted = 0.72734 R2adjusted = 0.87074, Q2LOO = 0.81896, and cR2p = 0.8154) leading to the design of nine active BTZO derivatives with better inhibitory activity than the lead compound (7n). A binding score of -23.731, -20.210, -23.568 kcal/mol better than Panduratin and Ribavirin (-14.1715, -17.2571 kcal/mol) for compounds C-148, C-205, and C-206 respectively were obtained, including good ADMET properties. This discovery not only aided in understanding the binding manner of BTZO hybrid to the NS2B-N3 targets but also provided information for the development of active NS2B-N3 protease inhibitors.

In the present study, silver complex with 8-hydroxyquinoline (8-HQ) was synthesized and characterized by FT IR and UV-VIS spectroscopic methods. The stoichiometric ratio, molar absorptivity, and formation constant were evaluated using UV-VIS spectrophotometric method. Both oxygen and nitrogen atoms from 8-HQ were included in the complex formation as stated by the spectral data. The UV-VIS spectrophotometric data indicated the formation of (1:1) complex with a formation constant of 4.2x108. Also, the antimicrobial effects of the ligand and the complex were examined in vitro. The diffusion style was used to investigate the antimicrobial activity on some chosen gram-positive and gram-negative bacteria. The ligand and its metal complex possessed antibacterial activity for particular bacteria such as Staphylococcus aureus and Proteus spp. The antimicrobial activity of the complex was higher with gram-negative bacteria. Meanwhile, the 8-HQ was found to have an appreciably higher capability to inhibit the growth of the gram-positive bacteria.

Tuberculosis remains a significant infectious disease-causing over 1.8 million deaths a year, making it one of the world’s most deadly human pathogens. Phytochemicals from natural products are intensely becoming alternative sources of antimicrobial agents with striking mechanisms of action and common side effects compared to synthetic drugs such as isoniazid (-4.7 kcal/mol), pyrazinamide (-4.4 kcal/mol), and ethambutol (-4.5 kcal/mol). Isolated phytochemicals from the bark of Syzygium cordatum were evaluated for antimicrobial activity against mycobacterium tuberculosis through molecular docking. It was observed that quite a number of the phytochemicals have good binding affinities much better than those of the commonly used first-line drugs. Pharmacokinetics analysis of these phytochemicals revealed that binding affinity alone is not enough to prove the potency of a promising drug candidate. Only 7 compounds among the 18 screened compounds passed all the analyses and are identified as potential mycobacterium tuberculosis (4RHT) inhibitors. This study thereby recommends Arjunolic acid (-8.2 kcal/mol), Caffeic acid (-5.8 kcal/mol), Cinnamic acid (-5.6 kcal/mol), Epifriedelinol (-8.9 kcal/mol), Friedelin (-8.8 kcal/mol), Hexahydroxydiphenic acid (-6.6 kcal/mol) and Sinapic acid (-5.3 kcal/mol) as potential inhibitors of mycobacterium tuberculosis (4 RHT) with better pharmacokinetics and bioavailability.

Dengue fever is the most common and important arthropod-borne viral illness in humans. However, no effective medications or vaccinations exist to prevent this condition. The dengue viral (DENV) protease non-structural protein (NS) 2B-3 is a possible target for antiviral treatment. Based on the lead compound reported in our earlier study, eight phthalazinone analogues were designed using a structure-based drug design approach, which involved systematic alterations to the various positions of the benzyl ring bearing carbamate pharmacophore and carbamate terminal chain length of the lead. These compounds were also evaluated for in silico ADME properties and drug-likeness. The molecular docking scores of the design ligands were greater than the template’s binding score, ranging from-8.9 to-9.60 kcal/mol, and also higher than those of the Ribavirin and the co-crystalized protease ligand, which were -8.90, -6.10, and -8.10 kcal/mol, respectively. All of the developed ligands satisfied Lipinski requirements with good synthetic accessibility (3.07–3.41) and a better ADME profile than the template, indicating that they were highly bioavailable and simple to synthesize in the laboratory. Phthalazinone derivatives with higher binding scores (-9.0 to -9.60 kcal/mol) were designed and found to interact well with the DENV NS2B-NS3 protease. The compounds also have significantly improved pharmacokinetic and ADME properties compared to their parent template. The designed compounds could be used as a starting point for developing potent DENV NS2B-NS3 protease inhibitors with suitable pharmacokinetic and ADME properties.

Due to the legitimate crystal size of SrTiO3, in this work, a synthesized compound was introduced and structurally characterized as the quantum dots. The crystal of SrTiO3 was designed using computational tools. There is no obtainable information for hypothetical and conceptual studies, and computational studies. First, using the CASTAP code from material studio 8.0 the structural geometry was optimized using the generalized gradient approximation (GGA) with the hybrid functional, Perdew-Burke-Ernzerhof (PBE) to calculate the electronic structure, geometry, and optical properties for the SrTiO3. The crystal size of the optimized structure was 2.0 nm for both SrTiO3 and SrTi0.94Ag0.06O3, which stays in quantum dots. With the help of GGA with PBE, the band gap was recorded at 1.77 eV, and for evaluating the nature of 5s, 4p, and 3d orbitals for a Sr atom, 4s, 3p and 3d orbitals for Ti atom, 5s, 4p, and 4d orbitals for Ag atom and 2s, and 2p orbitals for O atom for SrTiO3 are obtained. Density of state(DOS) and the partial Density of state(PDOS) of SrTi0.94Ag0.06O3 were replicated. The optical properties, like absorption, reflection, refractive index, and conductivity, were replicated, dielectric function and loss function was computed. By replacing the Ti atom on SrTiO3 6% Ag atom was doped to elaborate the demeanor nature, and because of this 0.00 eV band gap was obtained having a molecular formula by SrTi0.94Ag0.06O3 , as well as the optical conductivity and optical absorption was soared compared with parent SrTiO3.

Dengue fever is the most common and important arthropod-borne viral illness in humans. However, no effective medications or vaccinations exist to prevent this condition. The dengue viral (DENV) protease non-structural protein (NS) 2B-3 is a possible target for antiviral treatment. Based on the lead compound reported in our earlier study, eight phthalazinone analogues were designed using a structure-based drug design approach, which involved systematic alterations to the various positions of the benzyl ring bearing carbamate pharmacophore and carbamate terminal chain length of the lead. These compounds were also evaluated for in silico ADME properties and drug-likeness. The molecular docking scores of the design ligands were greater than the template binding score, ranging from-8.9 to-9.60 kcal/mol, and also higher than those of the Ribavirin and the co-crystalized protease ligand, which were -8.90, -6.10, and -8.10 kcal/mol, respectively. All of the developed ligands satisfied Lipinski requirements with good synthetic accessibility (3.07–3.41) and a better ADME profile than the template, indicating that they were highly bioavailable and simple to synthesize in the laboratory. Phthalazinone derivatives with higher binding scores (-9.0 to -9.60 kcal/mol) were designed and found to interact well with the DENV NS2B-NS3 protease. The compounds also have significantly improved pharmacokinetic and ADME properties compared to their parent template. The designed compounds could be used as a starting point for developing potent DENV NS2B-NS3 protease inhibitors with suitable pharmacokinetic and ADME properties.

Waste tires left in the environment are now becoming a global problem. On the other hand, the use of minerals consumed in the construction industry, in addition to being expensive, may reduce the natural mineral reserves around us. Using waste tire powder to make Autoclaved Aerated Concrete (AAC) is cost-effective. The presence of rubber powder inside the AAC leads to the toughness of the concrete and increases the elongation at break, and gives the plastic behavior to the concrete. In this study, rubber powder of different sizes was used as a filler inside the autoclaved concrete. The presence of elastic rubber particles enhances the sound absorption of AAC. The results revealed that by changing the amount of aluminum added to the concrete mixture, the impact of rubber addition on the density of AAC could be controlled. Reducing the particle size of tire powder also increases the sound absorption of AAC.

Hepatitis C virus (HCV) infection promotes death rates worldwide. As a result, there is a constant need to improve current HCV therapy and produce new drugs. The NS3/A4 enzyme plays a critical role in the HCV entire lifespan and proliferation. Consequently, inhibitors of the HCV NS3/A4 enzyme are a great spot to start exploring new drug candidates. In this study, the high throughput in silico screening of the Pubchem database was used to analyze a set of ketoamides as HCV NS3/A4 enzyme inhibitors to find a novel potential drug as a lead candidate. To Voxilaprevir as a reference medicine, our findings revealed that three HCV NS3/A4 protease inhibitors (Pubchem CID: 44158040, 44158107, and 11479303) were identified as the best drugs for blocking hepatitis C virus NS3/A4 protease. The QSAR was performed to study the relationships between the structural features of the targets and their binding affinity by developing statistical models. The reported compounds had a higher binding affinity for the target receptor than Voxilaprevir, the reference drug. This study could be important in understanding the physicochemical and binding affinity of HCV NS3/A4 inhibitors in order to find new and improved HCV antiviral drugs.

Hepatitis C virus (HCV) infection promotes death rates worldwide. As a result, there is a constant need to improve current HCV therapy and produce new drugs. The NS3/A4 enzyme plays a critical role in the HCV entire lifespan and proliferation. Consequently, inhibitors of the HCV NS3/A4 enzyme are a great spot to start exploring new drug candidates. In this study, the high throughput in silico screening of the Pubchem database was used to analyze a set of ketoamides as HCV NS3/A4 enzyme inhibitors to find a novel potential drug as a lead candidate. To Voxilaprevir as a reference medicine, our findings revealed that three HCV NS3/A4 protease inhibitors (Pubchem CID: 44158040, 44158107, and 11479303) were identified as the best drugs for blocking hepatitis C virus NS3/A4 protease. The QSAR was performed to study the relationships between the structural features of the targets and their binding affinity by developing statistical models. The reported compounds had a higher binding affinity for the target receptor than Voxilaprevir, the reference drug. This study could be important in understanding the physicochemical and binding affinity of HCV NS3/A4 inhibitors in order to find new and improved HCV antiviral drugs.