Thermodynamic properties such as apparent molar volume, ??f and apparent molar isentropic compressibility, ????? for aqueous solutions of glycine, histidine, and valine in nortriptyline corresponding measured their density as well as speed of sound at T = (305.15, 310.15, and 315.15) K were computed. The obtained quantities were discussed in terms of interactions between drug-water and amino acids which was due to specification structural and upon the situation of nortriptyline molecules.

A B S T R A C T Background: For each industry, especially those that produce a lot of gases, investigating air pollution problems is so important these days. To control and reduce emissions-related outcomes, it is necessary to model and investigate concentration rates of emissions. Methods: In the present paper, the dispersion pattern of NOx emissions from a steel production unit located in Iran was modelled by using PHAST (process hazard analysis software tool) software in F class atmospheric conditions. It is the first time that an investigation of air pollution, NOx, has been conducted in this industrial area. Hence, the dispersion ranges of emissions, durability period, the maximum ground-level concentration, and other outcomes were examined. Results: The results demonstrated that the health of the villages’ inhabitants surrounding the factory was exposed to risk within 5.5 km. Besides, the emission concentration was extremely annoying and unhealthy for all people up to the radius of 9.6 km and for sensitive people, the elderly, and children up to the radius of 16 km. Therefore, it is recommended to the studied factory take some measures in terms of promoting control technologies and reduce emissions to extend safe boundaries up to a radius of at least 7. Moreover, a monitoring program should be done more precisely and rigorously to reduce the environmental outcomes and damages resulting from the emissions to the minimum rate.

In the present research, the removal of phenol from synthesized wastewater by TiO2/UV has been investigated. An originality of this study is its use of UV solar in Mahshar, an area in the south of Iran, and obtaining experimental data. The effect of parameters is included phenol initial concentration (50, 100, 150, and 200 mg/L), pH of solution (5, 7, and 9), photocatalyst dosage (1-4 g/L), and pH 5, 7, and 9 were investigated. It is repeated three times for every single part of the experiment. The results show that the maximum degradation of 71.9% was achieved in acidic pH 5, and the optimum concentration of photocatalyst was achieved at 2 g/L, at an initial concentration of phenol equal to 50 mg/L. Investigation of results in terms of thermodynamic aspects revealed phenol concentration100 mg/L, pH =5, and photocatalyst dose 2 g/L were the first-order kinetic constant was achieved 0.005 min-1 with R2=0.9427. In conclusion, using photocatalyst wastewater treatment is beneficial for organic pollution.

Spodoptera littoralis (Lepidoptera: Noctuidae) is a major lepidopterous pest that damages many agricultural crops in Egypt and other countries. The intensive application of chemical insecticides to S. littoralis led to the development of resistance against several insecticides, including chlorantraniliprole. Although resistance to the novel anthranilic diamide chlorantraniliprole is less likely. To limit the spread of the resistant populations, chlorantraniliprole resistance was investigated in field population of S. littoralis with elucidation of the role of the metabolic enzymes. The field strain had a medium resistance ratio, RR = 34 to chlorantraniliprole compared with the susceptible strain, according to the results of bioassays using the leaf dip method. S. littoralis larvae of field strain treated with triphenyl phosphate (TPP), diethyl maleate (DEM), and piperonyl butoxide (PBO), showed synergistic ratios of 1.0-, 2.0- and 4.0-fold on chlorantraniliprole, respectively. Furthermore, results showed that the activities of monooxygenase (MO), glutathione S-transferase (GST), and carboxylesterase (CarE) increased significantly in the field strain compared to the susceptible strain. However, MO is most likely the main detoxifying enzyme in charge of chlorantraniliprole resistance. These results provide information about chlorantraniliprole resistance that can help in managing populations of cotton leafworm in fields.

Heavy metals attract a rising attention in environmental studies due to their increasing release by human activities and acute toxicity. In situ analytical methods are needed to minimize current uncertainties caused by the transport and conservation of samples. Here, we present two multisyringe flow analysis (MSFIA) procedures to determine Tl(I) Pb(II), In(III), and Cd(II) using four homemade flow cells for amperometric and anodic stripping voltammetric detection using a stationary mercury electrode (SMDE), and another two using bismuth screen printed electrodes for Cd(II) and Pb(II). In all cases, a differential pulse polarographic system has been used. The control of the whole process has been carried out with a personal computer and the AutoAnalysis program. The Cd determination in drinking water has been assessed using the anodic stripping variant, which has allowed carrying out analyses with very low sample consumption, unable to be manipulated using batch methods. The detection limit for a sample of 200 µL was of 2.3 µg L-1, which in terms of absolute analyte amount corresponds to 450 picograms. The use of screen-printed electrodes in MSFIA, together with the small volume of the flow cell and the reduced surface area of the solid phase electrode (SPE) have considerably reduced the volume of reagents and samples to be used. The Bi use is one of the most important advantages of this system, since it is a recognized substitute for Hg, and its impact on the environment is much lower due to its reduced toxicity

Medicinal plants, plant extracts, and essential oils are critically important for the pharmaceutical, health, and food industries. Chemical analysis and identification of compounds of medicinal plants has drawn a great deal of attention. In May 2022, the samples of two aromatic species, borage (Anchusa italica Retz.) and marshmallow (Althaea officinalis L.), native to Dehloran in the south of Ilam province, western Iran, were collected. The medicinal plants were dried, and then pulverized. Their essential oils were extracted by using headspace-solid phase microextraction and their chemical compounds were identified by gas chromatography–mass spectrometry (GC-MS). The functional groups of the plants were also identified by using Fourier-transform infrared spectroscopy. Total antioxidant capacity was measured based on divalent iron reducing ability and by single electron transfer mechanism. The GC-MS results showed that A. italica contains 42 chemical compounds including trans-caryophyllene (13.26%), allospathulenol (11.27%), germacrene D (10.47%), bicyclogermacrene (9.77%), safranal (7.62%), d-cadinene (6.42%), and a-pinene (4.38%) are a-copaene (3.96%) and ß-myrcene (3.75%). A. officinalis also contains 39 chemical compounds such as tetradecane (22.54%), a-pinene (15.50%), hexadecane (10.46%), 2-hexenal (8.48%), dodecane (7.28%), ß-Ionone (3.50%), and trans-geranylacetone (3.26%). After measurement of the wavelengths at 570 nm, the antioxidant property of A. officinalis was calculated at 1.2 mmol Fe2+/L and that of A. italica at 2.9 mmol Fe2+/L. Our results showed that the two studied medicinal plants have a wide range of chemical compounds such as phenols, flavonoids, alkaloids, polysaccharides, mucilage, and saponin with the potential antioxidant properties. Therefore, given the antioxidant properties of these plants, this research can be a starting point for the additional experiments regarding the use of essential oils and extracts of these two medicinal plants. Taken together, the potential of these two plants, as two important medicinal plants occurring in Iran, for use in traditional medicine, modern medicine, and industries can be promising with respect to their trade and cultivation, and can stimulate comprehensive research in their pharmaceutical, cosmetic, and medical applications in clinical pharmacy so that they would be introduced into the booming and popular market of medicines of natural origin.

Herein, we critically present theoretical modeling of toxic molecular compounds from biomass pyrolysis using the density functional theory formalism at the B3LYP level of theory coupled to 3-21G basis set. Detailed molecular modeling – geometry optimization, global hardness, and chemical potentials of the selected phenols and furans are reported. The thermal energy changes and reactivity are estimated from Gaussian’09 and Chemissian computational platforms. The formation of phenol and cresols are attributed to the thermally induced fragmentation of tyrosine via the rapture of the C-C bond (ß-fission) which occurs via an endethermicity of +231.58 kJ/mol. The decarboxylation of tyrosine proceeds exothermally following an energy release of -14.36 kJ/mol. Subsequently, furans were formed from radical recombination during the thermal fragmentation of monomeric cellulose and tyrosine. The mechanistic formation of toxic molecular species from the thermal degradation of representative biomass materials has been proposed. From the global hardness data, it was noted that p-cresol was more reactive compared to phenol whereas alkylated benzofurans were more reactive than benzofuran because of their lower HOMO-LUMO energy gaps.

Indigo carmine dye is used in food and textile industries and has been proven to harm living organisms due to its binding to DNA in living organisms. In this research, a modified electrode by DNA/Gp nanocomposite on glassy carbon was designed and studied to measure this dye in actual samples. The results show the sensitivity of the modified electrode to this dye compared with the electrode without DNA/Gp nanocomposite. SEM, FT-IR, fluorescence, and electrochemical techniques were used to fabricate and examine nanocomposite and its reactions. The studies indicate that the electrochemical reaction is under adsorption control. The detection limit is 8.5×10-7 M, and the repeatability and stability of the electrode are at the optimal level.

The use of medicinal herbs in the treatment of diseases has become increasingly widespread, in this regard the Verbena of?cinalis is considered as one of the herbs that affects pregnancy. The present study was conducted to investigate the Verbena of?cinalis herb on the level of sex hormones of NMRI female rats during pregnancy. This is an experimental study which divided 40 rats into 5 groups of 8 each and the groups included control, sham, and experimental with 5, 10, and 15 mM alcoholic extract of Verbena of?cinalis. The serum levels measurement of FSH and LH hormones was done using ELISA (Biotech) method. After blood sampling, the ovaries were stained with hematoxylin eosin for histological examination. Cell count and thickness measurement of different ovarian cells, primitive follicles, primary follicles, growing follicles, graph follicles, lymph nodes, blood vessels, atretic follicles, and abnormal follicles (1 or 2 oocytes in one follicle) were examined microscopically in 6 segments of tissue segments from different groups. The statistical analysis was performed using SPSS23 software. The findings of the present study showed that the consumption of alcoholic extract of Verbena of?cinalis significantly reduced the levels of LH, FSH, the number of abnormal follicles, the number of graph follicles, and the number of corpus luteum in the experimental group compared to the control group (p=0.05), the number of primary follicles, the number of growing follicles, the number of ethereal follicles, and the number of blood vessels in the experimental group compared to the control group (p=0.05). The weight, ovarian weight, ovarian diameter, secondary follicle diameter, and primary follicle diameter decreased in experimental groups compared to control group and sham group; however, this decrease was not significant and abnormal follicle diameter in experimental groups compared to control group and group. Sham increased but this increase was not significant (p> 0.05). The results of the present study show that consumption of Verbena of?cinalis medicinal plant can be effective in abortion

The current research was conducted as part of the anti-leishmanial drug discovery effort towards new drug molecules with attributes that overcome the limitations of existing therapies. This work utilizes a combined approach of Quantitative Structure-Activity Relationship (QSAR), virtual docking screening, and pharmacokinetics analysis to design some novel 2,6-diarylidene cyclohexanone analogs using ligand-based drug design methods, while also performing docking investigation, drug-likeness analysis, and Molecular Dynamic (MD) simulation to evaluate their anti-leishmanial potential. Some crucial parameters were calculated for the built QSAR model, including R2 = 0.7827, R2adj = 0.7206, Q2cv = 0.6414, and R2test = 0.8539, which indicate an acceptable QSAR model. The combined results of QSAR, docking, and pharmacokinetics analysis suggested compound 1 as the template. The Six (6) newly designed analogs possessed higher binding scores than the reference drug Pentamidine in the order; 1a (-10.2 kcal/mol) > 1e (-9.6) > 1d (-9.4) > 1c (-9.2) > Template (-9.1) > 1f (-9) > 1b (-8.5) > Pentamidine (-6.9 kcal/mol), while their predicted pIC50 followed the order; 1e (8.7321) > 1c (7.6772) > 1f (7.1602) > 1a (6.8289) > 1d (6.7738) > 1b (6.5772) > Template (5.3824). The results of the drug-likeness testing suggest 1 and the new analogs (especially 1a) as being orally bioavailable with excellent pharmacokinetic profiles. These molecules equally showed good pharmacological interactions with the receptor, Pyridoxal kinase (PDB: 6K91). In addition, the MD simulation results confirmed the stability and rigidity of 1_6K91 and 1a_6K91. Therefore, the new analogs could be considered as potent anti-leishmanial inhibitors.

The removal of sulfur compounds in hydrocarbon fuels is important from an environmental point of view, because in the combustion process of fuels in engines, sulfur compounds in the fuel are converted into sulfur oxides (SoX), which will cause the problem of acid rain. In addition, (SoX) resulting from the combustion of sulfur-containing fuels in internal combustion engines, while causing corrosion in the internal parts of the engine, causes poisoning of the catalytic converters installed in the exhaust of cars, and finally causes the deactivation of these catalytic converters in a short period. An important plan of these catalytic converters is to reduce the emission of nitrogen oxides into the environment. Likewise, sulfur oxides lead to the rapid deactivation of the filters installed in the exhaust to prevent the release of suspended particles into the atmosphere. Therefore, the presence of sulfur compounds in hydrocarbon fractions, in addition to cause problems related to the release of sulfur oxides into the atmosphere, leads to the aggravation of the problem of the release of pollutants such as nitrogen oxides and suspended particles into the environment.

To shield aluminium metals from the corrosion, a theoretical investigation on the ability to resist corrosion was carried out using the local density function Becke, 3-parameter, Lee–Yang–Parr (B3LYP) under limited spin polarization DNP+ basis in aqueous solution. The aim of the research was to obtain a stable geometry of the halogen substituted Isocyanatophosphine molecule, the local reactivity, and the global reactivity of the molecules as simulated on Al (110) surface. Some of the reactivities include the (?+) electron accepting power which is in the order of 0.614<1.404<1.739<3.165 eV with DIP having highest accepting power and (?-) electron donating power from 4.579< 6.015<6.445<7.891 eV and DFP having the highest accepting power. The energy gap (?Eg) was in the order of 4.243<5.142<5.993<7.361eV; hence, DIP with 4.243eV is less stable and capable of been more reactive compare to DBP, DCP, and DFP. Fraction of electron transfer (?N) and Back-donation energy were in good agreement with each other in the order of 0.222<0.200<0.206<0.257% having DBP as the highest efficient molecule for the inhibition. The mode of interaction between the molecules and the surface of Al (110) was therefore established to be physisorption. The Binding energy of the molecules ranges between 15.708-22.298 kJmol-1. The Fukui function findings suggest the heteroatoms in a molecule nitrogen, oxygen, and halogen atoms been the focal point for the selectivity of electron donation and acceptance between the metal and the molecules. The molecules are tetragonal planar on the surface of the aluminium crystals.

This study compared cefazolin with second-line antibiotics to assess the prevalence of SSIs within 90 days after joint replacement surgery and interoperative HSRs among patients with a diagnosis of penicillin or cephalosporin allergy. Demographics, comorbidities, immunomodulatory medications, allergy history, perioperative medications, and laboratory test results were all collected from the electronic health record. Patients who underwent multiple joint replacements in various procedures were counted as separate encounters. Joint replacements on both sides carried out during the same procedure were counted as one encounter. Based on the symptoms that were reported, beta-lactam allergic reaction histories were divided into immediate, delayed, and undetermined categories. There were descriptions of anaphylaxis, respiratory distress, cardiovascular symptoms, edema, and hives among the immediate allergic reactions. Delayed allergic reactions were described as pruritis, nephritis, hepatitis, and blood cell dysfunction (neutropenia, thrombocytopenia), among other dermatological findings and conditions. The causes of all other allergic reactions were labeled as unknown. The average time from surgery to SSI was 24 days in the cefazolin group and 21 days in the clindamycin and/or vancomycin group. There were fewer superficial incisional infections (0.7% vs 1.9%) and prosthetic joint infections (0.1% vs 1.9%) in the cefazolin group.According to our research, using cefazolin as a perioperative antibiotic for infection prevention during total joint arthroplasty in patients who have been diagnosed as being allergic to beta-lactams is associated with fewer postoperative SSIs without raising interoperative HSRs.