Search

Abstract The COVID-19 pandemic has prompted the medical systems of many countries to develop effective treatments to combat the high rate of infection and death caused by the disease. Within the array of proteins found in SARS-CoV-2, the 3 chymotrypsin-like protease (3CLpro) holds significance as it plays a crucial role in cleaving polyprotein peptides into distinct functional nonstructural proteins. Meanwhile, RNA-dependent RNA polymerase (RdRp) takes center stage as the key enzyme tasked with replicating the viral genomic RNA within host cells. These proteins, 3CLpro and RdRp, are deemed optimal subjects for QSAR modeling due to their pivotal functions in the viral lifecycle. In this study, SMILES-based QSAR classification models were developed for a dataset of 2377 compounds that were defined as either active or inactive against 3CLpro and RdRp. Pharmacophore (PH4) and QSAR modeling were used for the virtual screening on 60.2 million compounds including ZINC, ChEMBL, Molport, and MCULE databases to identify new potent inhibitors against 3CLpro and RdRp. Then, a filter was established based on typical molecular characteristics to identify drug-like molecules. The molecular docking was also performed to evaluate the binding affinity of 156 AND 51 potential inhibitors to 3CLpro and RdRp, respectively. Among the 15 hits identified based on molecular docking scores, M3, N2, and N4 were identified as promising inhibitors due to their good synthetic accessibility scores (3.07, 3.11, and 3.29 out of 10 for M3, N2, and N4 respectively). These compounds contain amine functional groups, which are known for their crucial role in the binding interactions between drugs and their targets. Consequently, these hits have been chosen for further biological assay studies to validate their activity. They may represent novel 3CLpro and RdRp inhibitors possessing drug-like properties suitable for COVID-19 therapy.

Pancreatic cancer is one of the most fatal malignant tumors, with a poor prognosis. Nowadays, computational methods for designing and predicting anticancer agents have gained increased attention. In this work, a QSAR study is conducted to further investigate the activity of 5797 agents against pancreatic cancer cell lines. QSAR models are a system of classification approaches that are used to construct and validate the predictive potential of created models. This approach demonstrates the prediction in the active (1) and inactive (−1) format. Here, the classification QSAR technique is employed to construct and evaluate models. The classification QSAR model has been constructed by the Monte Carlo method based on the representation of the molecular structure by SMILES (simplified molecular input line entry systems) using the CORAL software. Four random splits of data by making four sets such as active training, passive training, calibration, and validation sets are assessed. The numerical values of sensitivity, specificity, and accuracy for the validation set of splits 1 to 4 are in the range of 0.7726–0.7901, 0.9007–0.9220, and 0.8548–0.8730 respectively. The Matthews correlation coefficient (MCC) of these models for external validation sets is found to be in the range of 0.6832 to 0.7215.

Abstract The QSAR models are employed to predict the anti-proliferative activity of 81 derivatives of flavonol against prostate cancer using the Monte Carlo algorithm based on the index of ideality of correlation (IIC) criterion. CORAL software is employed to design the QSAR models. The molecular structures of flavonols are demonstrated using the simplified molecular input line entry system (SMILES) notation. The models are developed with the hybrid optimal descriptors i.e. using both SMILES and hydrogen-suppressed molecular graph (HSG). The QSAR model developed for split 3 is selected as a prominent model ( $${R}_{Validation}^{2}$$ R Validation 2 = 0.727, $${IIC}_{validation}$$ IIC validation = 0.628, $${Q}_{Validation}^{2}$$ Q Validation 2 = 0.642, and $${\overline{r} }_{m}^{2}$$ r ¯ m 2 =0.615). The model is interpreted mechanistically by identifying the characteristics responsible for the promoter of the increase or decrease. The structural attributes as promoters of increase of pIC50 were aliphatic carbon atom connected to double-bound (C…=…, aliphatic oxygen atom connected to aliphatic carbon (O…C…), branching on aromatic ring (c…(…), and aliphatic nitrogen (N…). The pIC50 of eight natural flavonols with pIC50 more than 4.0, were predicted by the best model. The molecular docking is also performed for natural flavonols on the PC-3 cell line using the protein (PDB: 3RUK).

Abstract The 3C-like protease (3CLpro), known as the main protease of SARS-COV, plays a vital role in the viral replication cycle and is a critical target for the development of SARS inhibitor. Comparative sequence analysis has shown that the 3CLpro of two coronaviruses, SARS-CoV-2 and SARS-CoV, show high structural similarity, and several common features are shared among the substrates of 3CLpro in different coronaviruses. The goal of this study is the development of validated QSAR models by CORAL software and Monte Carlo optimization to predict the inhibitory activity of 81 isatin and indole-based compounds against SARS CoV 3CLpro. The models were built using a newer objective function optimization of this software, known as the index of ideality correlation (IIC), which provides favorable results. The entire set of molecules was randomly divided into four sets including: active training, passive training, calibration and validation sets. The optimal descriptors were selected from the hybrid model by combining SMILES and hydrogen suppressed graph (HSG) based on the objective function. According to the model interpretation results, eight synthesized compounds were extracted and introduced from the ChEMBL database as good SARS CoV 3CLpro inhibitor. Also, the activity of the introduced molecules further was supported by docking studies using 3CLpro of both SARS-COV-1 and SARS-COV-2. Based on the results of ADMET and OPE study, compounds CHEMBL4458417 and CHEMBL4565907 both containing an indole scaffold with the positive values of drug-likeness and the highest drug-score can be introduced as selected leads.

Abstract Chronic myelogenous leukemia (CML) which is resulted from the BCR-ABL tyrosine kinase (TK) chimeric oncoprotein, is a malignant clonal disorder of hematopoietic stem cells. Imatinib is used as an inhibitor of BCR-ABL TK in the treatment of CML patients. The main object of the present manuscript is focused on constructing quantitative activity relationships (QSARs) models for the prediction of inhibition potencies of a large series of imatinib derivatives against BCR-ABL TK. Herren, the inbuilt Monte Carlo algorithm of CORAL software is employed to develop QSAR models. The SMILES notations of chemical structures are used to compute the descriptor of correlation weights (CWs). QSAR models are established using the balance of correlation method with the index of ideality of correlation (IIC). The data set of 306 molecules is randomly divided into three splits. In QSAR modeling, the numerical value of R2, Q2, and IIC for the validation set of splits 1 to 3 are in the range of 0.7180–0.7755, 0.6891–0.7561, and 0.4431–0.8611 respectively. The numerical result of $${CR}_{p}^{2}$$ CR p 2 > 0.5 for all three constructed models in the Y-randomization test validate the reliability of established models. The promoters of increase/decrease for pIC50 are recognized and used for the mechanistic interpretation of structural attributes.

There are numerous correlations and thermodynamic models for predicting the natural gas hydrate formation condition but still the lack of a simple and unifying general model that addresses a broad ranges of gas mixture. This study was aimed to develop a user-friendly universal correlation based on hybrid group method of data handling (GMDH) for prediction of hydrate formation temperature of a wide range of natural gas mixtures including sweet and sour gas. To establish the hybrid GMDH, the total experimental data of 343 were obtained from open articles. The selection of input variables was based on the hydrate structure formed by each gas species. The modeling resulted in a strong algorithm since the squared correlation coefficient (R2) and root mean square error (RMSE) were 0.9721 and 1.2152, respectively. In comparison to some conventional correlation, this model represented not only the outstanding statistical parameters but also its absolute superiority over others. In particular, the result was encouraging for sour gases concentrated at H2S to the extent that the model outstrips all available thermodynamic models and correlations. Leverage statistical approach was applied on datasets to the discovery of the defected and doubtful experimental data and suitability of the model. According to this algorithm, approximately all the data points were in the proper range of the model and the proposed hybrid GMDH model was statistically reliable.

The article aims to review the research findings on the adsorption of dyes from aqueous media.It was observed from the review that activated carbon and Polymer based nanomaterial are the best class of adsorbents for the removal of dyes from aqueous media. It was observed from the review that nano composite α-Fe2O3/graphene oxide (α-Fe2O3/GO) and PAN–polyamidoamine nanoparticles are the best adsorbents for the removal of dye from aqueous media, with a capacity adsorption (qmax) of 1998.14 and 2000 mg/g, respectively. A wide range of values for the thermodynamic parameters (both negative and positive) were reported for dye across different studies. This suggested that the nature of the adsorbent was the important factor in determining the thermodynamics of dye adsorption. Dye uptake best-fit both the Langmuir and Freundlich isotherm models as well as a pseudo-second order kinetic model. Theoretical modelling of the dye adsorption has received lesser attention; therefore, further investigations are needed to understand adsorbent–adsorbate interactions at molecular level.

The purpose of this study was numerical and experimental investigations on the influence of ultrasound on Cr (VI) removal from aqueous solution by adsorption onto activated carbon nanoparticles. The effect of key factors on Cr (VI) elimination like media pH, absorbent mass, initial concentration of Cr (VI) and the location of ultrasound transducers were considered. To perform CFD modeling of ultrasound propagation, the vibrations of 1.7 MHz piezoelectric transducers (PZTs) were defined based on the dynamic mesh model. The experimental results indicated that by pH raising from 2 to 8, Cr (VI) removal efficiency had a decreasing trend and at pH=8, it had the lowest value. The adsorption rate increased by augmentation in the adsorbent mass (AM) due to the enhancing its specific surface area. In comparison with using a shaker, ultrasound showed lower needed contact time for Cr (VI) elimination at identical conditions. In addition, CFD results depicted that the acoustic streams were induced in the direction of ultrasound propagation, which is caused to reach the better mixing and Cr (VI) removal efficiency. Finally, the experimental data were adopted with the Langmuir and Freundlich isotherms. The comparison of these models showed that both models were well suited to experimental findings and the data compatibility with Langmuir model was greater.

Abstract Research evidence has shown that pollution of surface and underground waters is the leading sources of environmental and health-related problems. Disposed unused therapeutic drugs have been known to contaminate underground water and also offer drug resistance to infection-causing bacterial. This research seeks to evaluate the use of US/PS/Fe3O4 for the removal of ciprofloxacin (CIP-F) from aqueous solutions. The research also seeks to obtain the optimum set of conditions about which the highest removal efficiency of CIP-F is obtained by monitoring the used pH, Fe3O4 nanoparticles (NPs) concentration, PS concentration, CIP-F concentration, and contact time. The analysis was done using a UV–Vis spectrophotometer (Cecil model CE102) set at 280 nm. The result shows that a 98.43% removal efficiency is achievable after optimization if the separation parameters were set to the optimum conditions (pH = 5, CIP-F concentration = 200 mg/L, PS concentration = 0.15 mol/L, Fe3O4 concentration = 0.01 g/L and contact time = 45 min). The reaction was also observed to follow the pseudo-first-order reaction model. Since the results obtained show that US/PS/Fe3O4 can effectively and efficiently aid the surface adsorption of CIP-F from aqueous solutions, it is therefore recommended based on experimental findings that US/PS/Fe3O4 be used for removing CIP-F from effluents.

Dyes are one of the most important existing pollutants in textile industrial wastewater. They are often toxic, carcinogenic, teratogenic, and non-biodegredable. So the aim of this study was synthesis Fe2O3@SiO2 nanoparticle and using it as adsorbent for the removal of acid blue 92 from aqueous solutions. In this study, the electrochemical method for synthesis nanoparticle was used and characteristics of nanoparticle were analyzed by SEM (Scanning electron microscopy) technique. In this study, the effect of the pH (2-11), contact time (20-150 min), nanoparticle dosage (0.02-0.14g/L) and concentration of dye (20-120 mg/L) was investigated by one factor at the time method and then was optimized. The pH equal to 2, contact time of 40 min, and absorbent of 0.08 g/l was obtained as experimental data correlate to the pseudo-second order kinetic (R2=0.995) and Dubinin-Radushkevich adsorption isotherm model (R2=0.989). In optimal conditions, Fe2O3@SiO2 nanoparticle has well potential to quickly and effectively remove dye and simply be separated from the solution by the magnet due to its magnetic property.

The effect of ultrasound on cobalt adsorption from aqueous solution onto Fe3O4/Bentonite nanocomposite is investigated. Two layouts of using shaker and sono-separator equipped with ultrasound are considered. The effect of pH on Co(II) ions removal is investigated. Co(II) removal rate increased with increasing pH from 2 to 10, and it reduced after pH=10. For the shaker, the contact time (t) of 50 min is selected as the most effective case. However, for sono-separator the maximum value of Co(II) removal rate is 78% at t=10 min, and it decreased after 10 min. The effect of the adsorbent mass (AM) is investigated and Co(II) removal increased by increasing the specific surface area of the adsorbent. The highest Co(II) removal rates are 83.3% and 86% for the shaker and the sono-separator, respectively. No significant increase for Co(II) removal is observed for increasing AM more than 3 g. The effect of the transducer locations and initial concentration of Co(II) ions (C0) at pH=10 and AM =3 g are investigated. The results showed that the activation of all transducers had the best performance. Initially, with increasing C0 from 0.05 to 0.1 g/L, Co(II) removal rate increased from 84% to 86%, respectively, but with increasing C0 from 0.1 to 0.15 and 0.2 g/L, cobalt removal has been decreased. Finally, the experimental data are adopted with Langmuir and Freundlich isotherms. The comparison of these models showed that both models are well suited to experimental data and data compatibility with the Langmuir model is greater.

Abstract The adsorption of penicillin G (PC-G) from aqueous solution by magnesium oxide (MgO) nanoparticles has been investigated. This experimental study was conducted in a laboratory scale. The effects of various operating parameters such as pH (3–11), the dosage of MgO nanoparticles (0.3–1.5 g/L), contact time (20–150 min), and concentration of PC-G (50–200 mg/L) were studied. The results showed that under optimal conditions of concentration of 50 mg/L, pH 3, MgO nanoparticles dosage of 1.5 g/L and contact time of 60 min, the maximum adsorption capacity (q m) of PC-G adsorption on MgO nanoparticles obtained was 25.66 mg/g. The process of penicillin G adsorption on MgO nanoparticles was found to depend on Langmuir (II) and Langmuir (III) adsorption isotherm models. It could be concluded that the MgO nanoparticles can be used for PC-G removal from its aqueous solution.

In this work, MgO supported Fe–Co–Mn nanoparticles (MgO-FCM-NPs) are synthesized and utilized as adsorbent for the successful removal of Rhodamine B dye (RhB) from aqueous environments. In the first step, the synthesized MgO-FCM-NPs are identified using scanning electron microscopy (SEM), vibration sample magnetization (VSM), X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR) techniques. In the second step, the effects of different adsorption conditions such as solution pH (3–13), dye concentration (10–120 mg L−1), adsorbent dosage (0.04–0.12 g L−1), temperature (298–318 K) and contact time (20–100 min) are investigated. The pH 7 is found to be the optimized pH and the equilibrium is reached in 60 min for RhB adsorption onto MgO-FCM-NPs. The maximum adsorption capacity of RhB onto MgO-FCM-NPs is found to 1106 mg g−1 at pH 7, temperature 318 K and contact time 60 min using 120 mg L−1 RhB concentration. The adsorption data is fitted better to Langmuir isotherm model (R2 = 0.999) in comparison to Freundlich and Temkin equilibrium isotherm models. The n (Freundlich constant) values are in between 1–10, suggesting desirable adsorption of RhB onto MgO-FCM-NPs. Further the adsorption process of RhB onto MgO-FCM-NPs is followed pseudo-second-order kinetics (R2 = 0.9999). The negative values of Gibbs free energy (ΔG°) represents spontaneity of the process and the positive values of enthalpy (ΔH°) of RhB adsorption onto MgO-FCM-NPs indicates the endothermic nature. Finally, it is concluded that the MgO-FCM-NPs could be used for effective RhB removal from textile effluents. Keywords: MgO supported Fe–Co–Mn nanoparticle, Adsorption, Equilibrium, Kinetic, Rhodamine B, Thermodynamic

Abstract Pollution due to the presence of nickel is of great importance because of its toxic nature and non-biodegradability. Nickel is one of the most common heavy metals used in the industry. The purpose of the study is to investigate the efficiency of modified multi-walled carbon nanotubes (MWCNTs) on the adsorptive removal of nickel (II) from its aqueous environment and also to survey the applicability of the linear and nonlinear adsorption kinetic models on the process. The effects of process parameters including pH (4, 5, 7, and 10), MWCNT dosage (2.5, 5, 10, and 12 mg/L), initial nickel (II) ion concentration (25, 50, 100, and 125 mg/L) and contact time (5, 10, 25, and 40 min) on the removal efficiency of nickel using MWCNTs were studied, and their optimum conditions were also determined. Maximum nickel removal efficiency of 82% was observed at the optimum conditions of pH 10, MWCNT dosage of 10mg/L, initial nickel concentration of 100 mg/L and contact time of 10 min. The experimental data fitted best into the linear Ho (I) kinetic models than the other linear models. The rate-determining step of the process was found to be chemisorption. The correlation coefficient R 2 values obtained for the linear and nonlinear models revealed that the nonlinear Ho adsorption kinetic provided a better explanation of the adsorption kinetic data of nickel removal by MWCNTs.

Abstract Recently, arsenic-contaminated water has become a big concern. Therefore, the present study aimed to absorb arsenic from the aqueous solution using modified saxaul tree ash. Arsenic adsorption process was performed in vitro by investigating the effect of various parameters such as pH, contact time, arsenic concentrations, temperature and adsorbent dosage on the adsorption efficiency. Isotherms, kinetics and thermodynamic studies were also conducted to better understand the process of adsorption. Maximum level of arsenic adsorption was obtained at a pH of 7, adsorbent dosage of 1.5 g/L, contact time of 60 min, initial arsenic concentration of 250 µg/l and temperature of 323 K. The amount of adsorbed arsenic was increased with increasing initial concentration of arsenic and temperature. Freundlich adsorption isotherm clearly described the arsenic adsorption by modified saxaul ash. Based on the results obtained, it could be concluded that the modified saxaul ash can efficiently remove arsenic from its aqueous solutions.

Introduction and purpose: Antibiotics are a large group of pharmaceutical compounds which are stable in the environment. When they are not being removed during refinery wastewater treatment, they enter receiving water bodies which lead to environmental pollution. This study aimed to investigate the efficiency of alum and poly aluminum chloride coagulants in the removal of ciprofloxacin antibiotic from aqueous solutions. Methods: The batch experiments were conducted in this laboratory study. Optimum conditions of pH parameters, slow mixing time, initial concentration of ciprofloxacin, alum concentration, poly aluminum chloride concentration, and turbidity were determined during the process of coagulation on synthetic wastewater using the jar test. Results: Maximum removal efficiency of ciprofloxacin for both coagulants with pH=6 were determined at coagulant concentration of 20 mg/l and ciprofloxacin concentration of 25 mg/L. Moreover, it was estimated at 65% and 64% for poly aluminum chloride and alum, respectively. Conclusion: As the findings indicated, poly aluminum chloride was more efficient than alum for ciprofloxacin removal. Therefore, the coagulation process can be used as an efficient method to remove antibiotics from aqueous solutions.

Background and purpose: The aim of this study was to evaluate the efficiency of zinc oxidenanoparticles (ZnO NPs) in combination with US-H2O2 advanced oxidation processes (AOPs) for the removal of antibiotic amoxicillin (AMO) from aquatic environment. Materials and Methods: This experimental study was conducted in a batch reactor system. The effect of the parameters, such as pH (3-8), the dose of nanoparticles (0.01-0.08 g/L), reaction time (10-100 min), the initial concentration of the AMO (150-250 mg/L) and H2O2 (0.1 – 5Mol/L) on the removal efficiency were studied in ultrasonic reactor. The residual AMO concentrations were measured at 190 nm using a UV/Vis spectrophotometer. Results: The results showed that the US-H2O2 advanced oxidation processes using ZnO NPs can effectively lead to the removal of AMO from the wastewater. The optimal conditions for this process were pH 3, 0.1 M of H2O2 and the dose ZnO NPs 0.05 g/L and time of 60 minutes. In the current study, it was found that the removal efficiency dropped with the increasing concentrations of AMO. Under optimal conditions with 150 mg/L of AMO and contact time of 60 min, the efficiency removal was also equal to 92.47%. Conclusion: The results of this study showed that AOP was a very effective method that can be used for the removal of AMO antibiotic from aqueous solutions.

High concentration of fluoride above the optimum level can lead to dental and skeletal fluorosis. The data presents a method for its removal from fluoride-containing water. P/γ-Fe2O3 nanoparticles was applied as an adsorbent for the removal of fluoride ions from its aqueous solution. The structural properties of the P/γ-Fe2O3 nanoparticles before and after fluoride adsorption using the Fourier transform infrared (FTIR) technique were presented. The effects of pH (2–11), contact time (15–120 min), initial fluoride concentration (10–50 mg/L) and P/γ-Fe2O3 nanoparticles dosage (0.01–0.1 g/L) on the removal of F− on P/γ-Fe2O3 nanoparticles were presented with their optimum conditions. Adsorption kinetics and isotherm data were provided. The models followed by the kinetic and isotherm data were also revealed in terms of their correlation coefficients (R2). Keywords: Fluoride, P/γ-Fe2O3 nanoparticles, Aqueous solution, Isotherm, Kinetic

Aniline is an aromatic hydrocarbon discharged into the environment through certain industrial effluents, which thereby contaminate water resources. In this study, the performance of an oxidizing agent, hydrogen peroxide (H2O2) with ultrasound (US) for the removal of aniline from its aqueous solution was examined. The treatability of contaminated effluent using US/H2O2 with a frequency of 50 Hz for the treatment of aniline-contaminated water was investigated. The effects of operational parameters such as H2O2 concentration (0.01–0.07 mol/L), initial aniline concentration (20–120 mg/L), contact time (15–90 min) and pH (3–11) on the degradation of aniline was examined. Optimal H2O2 concentration, initial aniline concentration and contact time were obtained as 0.01 mol/L, 20 mg/L, and 45 min. The degradation process was more efficient at pH of 3. Removal efficiency of 95.91% was achieved at these optimum conditions. The results indicate that the combined US and H2O2 process at optimal conditions can be applied for the degradation of aniline with great efficiency. Protocol name: Degradation of aniline by the combined process of hydrogen peroxide and ultrasound, Keywords: Aniline, Hydrogen peroxide, Ultrasound, Aqueous solutions, Water treatment

The aim of this study is to evaluate the applicability of Ho-CaWO4 nanoparticles prepared using the hydrothermal method for the removal of Methylene Blue (MB) from aqueous solution using adsorption process. The effects of contact time, Ho-CaWO4 nanoparticles dose and initial MB concentration on the removal of MB were studied using the central composite design (CCD) method. Response Surface Methodology (RSM) and Artificial Neural Network (ANN) modeling techniques were applied to model the process and their performance and predictive capabilities of the response (removal efficiency) was also examined. The adsorption process was optimized using the RSM and the optimum conditions were determined. The process was also modelled using the adsorption isotherm and kinetic models. The ANN and RSM model showed adequate prediction of the response, with absolute average deviation (AAD) of 0.001 and 0.320 and root mean squared error (RMSE) of 0.119 and 0.993, respectively. The RSM model was found to be more acceptable since it has the lowest RMSE and AAD compared to the ANN model. Optimum MB removal of 71.17% was obtained at pH of 2.03, contact time of 15.16 min, Ho-CaWO4 nanoparticles dose of 1.91 g/L, and MB concentration of 100.65 mg/L. Maximum adsorption capacity (qm) of 103.09 mg/g was obtained. The experimental data of MB adsorption on Ho-CaWO4 nanoparticles followed the Freundlich isotherm and pseudo-second-order kinetic models than the other models. It could be concluded that the prepared Ho-CaWO4 nanoparticles can be used efficiently for the removal of MB and also, the process can be optimized to maximize the removal of MB. • Synthesis and characterization of Ho-CaWO4 nanoparticles. • Modelling and optimization of Methylene Blue removal onto Ho-CaWO4 using Response Surface Methodology (RSM) and Artificial neural network (ANN). • Evaluation of the isotherm and kinetic parameters of the adsorption process. Protocol name: Modeling of adsorption of Methylene Blue Dye on Ho-CaWO4 nanoparticles using Response Surface Methodology (RSM) and Artificial Neural Network (ANN) techniques, Keywords: Methylene Blue, Nanoparticles, Artificial Neural Network, Adsorption, Central composite design, Response Surface Methodology

The data presents the self-esteem examination of undergraduate students studying in Zabol University of Medical Sciences, Iran in 2017 and its relationship with gender. The total number of participants was 100 (49% female and 51% male). The 100 students were selected through random sampling method. The average age of participants was 21.61 years while the youngest and the oldest participants were 19 and 32 years old, respectively. The data were collected using the Coopersmith Self-Esteem Inventory (CSEI) and analyzed by descriptive statistics (frequency, mean, standard deviation, minimum and maximum) using SPSS version 22 (statistical package for Social Sciences). The detailed dataset is presented in this paper. Keywords: Self-esteem, Gender, Zabol University Students, Data mining, Descriptive statistics

The adsorption of fluoride from aqueous solution by lanthanum ferrite nanoparticles (LaFeO3 NPs) synthesized by the hydrothermal method has been investigated. This experimental study was conducted on a laboratory scale. The effects of various operating parameters such as pH (3–11), LaFeO3 NPs dosage (0.1–1.0 g/L), contact time (15–120 min), temperature (303–318 K), and initial concentration of fluoride (15–40 mg/L) on fluoride adsorption were studied. The results showed that under optimal conditions of fluoride concentration of 20 mg/L, pH of 5, LaFeO3 NPs dosage of 0.9 g/L, temperature of 308 K, and contact time of 60 min, maximum percentage removal of 94.75 % was obtained. The process of fluoride adsorption on LaFeO3 NPs was found to depend on the Freundlich adsorption and Koble–Corrigan isotherm models. The monolayer adsorption capacity of LaFeO3 NPs was 2.575 mg/g. The kinetic data fitted best into the pseudo-second-order model considering the values of the regression coefficients (r2) and error functions used. The thermodynamics study indicated that the adsorption process was exothermic (ΔH°< 0) and spontaneous (ΔG°< 0) in nature. It could be concluded that the synthesized LaFeO3NPs can be used as an effective adsorbent for fluoride ions removal from aqueous solutions.

Abstract In the present study, the adsorptive potential of modified bentonite in a batch system for the removal of aniline and phenol from aqueous solutions was investigated. The effect of various parameters including contact time (10–120 min), pH (2–10), adsorbent dosage (0.4–1.5 g/L) and initial concentration of aniline and phenol (50–200 mg/L) was investigated in this experimental laboratory study. Maximum removal of aniline and phenol was achieved at contact time of 30 and 45 min for aniline and phenol, respectively, and at the lowest studied initial concentration of 50 mg/L. Optimum bentonite dosage of 1 and 0.4 g/L was obtained for phenol and aniline, respectively. The adsorption process was better at the pH of 6 for aniline and pH of 4 for phenol. It was found that the equilibrium data was best followed by the Langmuir and Freundlich isotherms. Also, the pseudo-second-order kinetic model was best applicable for phenol and aniline adsorption. It was defined that bentonite not only was an inexpensive absorbent, but also a quite effective adsorbent for the removal of aniline and phenol from water and wastewater.

Background and purpose: Reactive Blue 19(RB19) dye is one of the major dangers to human health and environment. Hence, the removal of these compounds from polluted water has been considered. This study was an attempt to investigate the removal of RB19 dye from aqueous solution in the presence of modified pistachio shell. Materials and Methods: In this experimental study, the treatability of water polluted with RB19dye was investigated by using sonochemical oxidation in a reactor. The sample with the desired concentrations of dye (10-80 mg/L) at pH 2-11 was prepared, then the required concentrations of MPS (0.1– 1.2 g/L) was flowed into the reactor intermittently. Results: The results of the current study showed that 40.26% of the dye was removed in the presence of MPS after 20 min at pH 2, MPS dose 0.7 g/L, and concentration of 20 mg/L. Conclusion: The findings showed that the combined process of ultrasonic and adsorption in the presence of MPS at optimal conditions of operation can be used as an acceptable option in the removal of dye from waters.

Background and purpose: Phenol is an aromatic hydrocarbon and one of the banzan derivatives which has a higher dissolution rate in water. Therefore, it must be removed for water pollution prevention. The aim of this study was to investigate the possibility of Pistaciamuticabio mass as an alternative adsorbent for phenol removal from aqueous solution. Materials and Methods: The effect of various parameters including contact time (10-102 min), pH(2-8), adsorbent dosage (0.4-1.5g/L), phenol concentration (50-150mg/L) were investigated in this experimental-lab study. Also, the isotherm and kinetic investigations were performed for phenol adsorption process. The adsorption equilibriums were analyzed by Langmuir, Temkin, Freundlich and Harkins Jura isotherm models. Results: It was found that the data fitted to Langmuir (R2=0.98) better than other isotherm models. Batch kinetic experiments showed that the adsorption followed Pseudo second-order kinetic model with correlation coefficients greater than 0.998. Conclusion: It was revealed that P. mutica was not only an inexpensive absorbent, but also a quite effective factor in removal of phenol from water and wastewater.

Introduction and purpose: Aniline is a simple aromatic compound that has a wide application in various industries. This compound has mutagenic and carcinogenic properties. Given the solubility and high toxicity of aniline, the entrance of this compound into the surface and ground water can endanger human and environment and disturb aqueous species life . Regarding this, the present study was conducted to investigate the elimination of aniline from aqueous solutions by means of Arachis hypogaea ash.Methods: The equilibrium adsorption level was determined as a function of the solution pH (i.e., 3, 5, 7, 9, and 11), contact time (i.e., 20-150 min), adsorbent doses (i.e., 0.4, 0.6, 0.8, 1, 1.2, and 1.5 g/L), and aniline initial concentration (i.e., 20-150 mg/L). Adsorption kinetic was assessed using pseudo first order, pseudo second order, and Elovich kinetics.Results: According to the results, Arachis hypogaea ash was capable of reducing aniline by 65% at the pH of 7, initial aniline concentration of 90 mg/ L, contact time of 120 min, and dosage of 0.8 g/L. Regarding the adsorption kinetics, and a second-order equation resulted in the achievement of the best fit. Conclusion: As the finding indicated, Arachis hypogaea ash as an inexpensive absorbent was a quite effective substance for the removal of aniline from water and wastewater.

Aniline is an almost undegradable compound found in many industrial effluents. It was the objective of this lab-scale applied-experimental study to determine the efficiency of the dissolved air flotation process in the removal of aniline from aquatic environments. Initially, the optimal conditions of pH and dosage of poly-aluminum chloride were determined using the jar test. The parameters involved in the dissolved air flotation process including coagulant concentration (10, 20, 30, 40, and 60 mg.l‒1), coagulation time (5, 10 , 15, and 20 min), flotation time (5, 10, 15, and 20 s), saturation pressure (3.5 / 3, 4, and 5.4 atmospheres), and turbidity (10, 20, 30, 40, and 60 NTU) on the reduction of COD and aniline were then calculated. Results showed that the dissolved air flotation process was capable of reducing COD and aniline by 86.6% and 95%, respectively (at pH = 6, an initial aniline concentration of 200 mg/ L, a coagulation time of 10 min, a flotation time of 20 s, a saturation pressure of 4 atmospheres, and a concentration of 20 mg/L PAC). It was also shown that removal efficiency declines with increasing turbidity. It may, therefore, be claimed that the dissolved air flotation process is an effective method of removing aniline from aquatic environments.

Introduction and purpose: Aniline and phenol are used in a wide range of industries, namely dye material, rubber, pesticide, plastic, and paint industries. These chemicals are released to the environment via effluent. This study aimed to investigate the efficiency of modified Pistacia terebinthus in removal of phenol and aniline from aqueous solutions. Methods: In this experimental-laboratory study, effects of initial aniline and phenol concentrations, Pistacia terebinthus dosage, time, pH, and interference compounds on efficiency of aniline and phenol removal were investigated. Data evaluated for compliance with the isotherm (Langmuir, Freundlich, and Temkin) and kinetic (Pseudo second-order, Pseudo First-order and Intraparticcle diffusion) models Results: Our data showed that removal efficiency decreased with raising pH. The optimum condition for removal of aniline was pH=6, initial concentration= 50 mg/L, and contact time= 45 min, while for phenol it was pH=4, concentration= 50 mg/L, and contact time= 30 min. Adsorption isotherm data show that the fluoride sorption followed the freundlich isotherm. Aniline and phenol adsorption kinetics onto modified Pistacia terebinthus follows pseudo-second-order model. Conclusion: Pistacia terebinthus is an effective factor in removal of aniline and phenol from water and effluent.

In the current work, neodymium oxide (Nd2O3) nanoparticles were synthesized and characterized by means of X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The major aim/investigation of this research was to fit/model and optimize the removal of Acid Blue 92 (AB92) dye from synthetic effluents (aqueous solutions) using the adsorption process based on neodymium oxide (Nd2O3) nanoparticles. To optimize the adsorption conditions, central composite design (CCD) based on response surface methodology (RSM) was applied. The effects of pH (3−9), adsorbent dosage (0.1−1 g/L), initial concentration of AB92 (100−300 mg/L), and contact time (10−100 min) on the adsorption process were investigated. Apart from equilibrium and kinetic experiments, thermodynamic evaluation of the adsorption process was also undertaken. The adsorption process was found to have the best fitting to Langmuir isotherm model and pseudo-second-order kinetic equation. Also, the process was found to be spontaneous and favorable with increased temperature. The optimal conditions found were: pH = 3.15, AB92 concentration equal to 138.5 mg/L, dosage of nanoadsorbent equal to 0.83 g/L, and 50 min as contact time, which resulted in 90.70% AB92 removal. High values for the coefficient of determination, R2 (0.9596) and adjusted R2 (0.9220) indicated that the removal of AB92 dye using adsorption can be explained and modeled by RSM. The Fisher’s F-value (25.4683) denotes that the developed model was significant for AB92 adsorption at a 95% confidence level.

Nickel is one of the heavy metals in the surface water that its Harmful effects can include bone and lung cancers, cyanosis, chronic headaches, dizziness, and chest pain and body weakness. This study has been performed to determine the efficiency of reducing nickel from aqueous environments by using carbon nanotubes. Experiments were performed in batch reactor and changing effective factors such as pH, time and concentration of carbon nanotubes. Removal efficiency was investigated using a Friedman statistical test, software SPSS-16.The highest removal efficiency was 82.5% at a concentration of 100 mg/L of carbon nanotubes, pH = 10, retention time of 10 min and nickel concentrations of 40 mg/L. The results showed that carbon nanotubes have a high ability to absorb high concentrations of nickel in the aquatic environment.

This study is designed investigate the investors reaction to corporate social responsibility disclosures. The reaction of 240 investors divided to two groups of sophisticated and less sophisticated was surveyed using questionnaire. The sophisticated investors involved market analysts and less sophisticated investors involved financial management MA college students. The purpose of the study was to compare the reaction of two groups of investors to 4 types of social responsibility behaviors. In order to test the hypotheses, ANOVA was used. The purpose of the study was to compare the impact of 4 types of social behaviors on investors and to compare the sophisticated and less sophisticated investors' reaction to social behaviors. The results of the study revealed that investors react to social responsibility behaviors, but there is no significant difference between sophisticated and less sophisticated investors' reactions.

Decision making in the economic affairs needs information. The shortage of information causes the ambiguity of the decision making process. The financials provide some of the needed information of this process. The perception of the earnings as the most important information source of the company was being supported by empirical studies. The mentioned researches have shown that the decision makers anchor on the accounting earnings more than any other benchmarks. The purpose of the following research is to help investors and other users to be able to assess the degree of the effects of the conservatism on the earning quality and ROI. The results show that the earning quality index presented based on the conservatism index has the ability to describe some of the differences between return on the operational assets and the current stock returns from the current year to the next year. In other word, economic entities that use the conservative procedures are able to change the earning quality with making some changes in the investments of the operational assets.

Market efficiency paradigm and time patterns concerned, as "calendar anomalies" is a contradictory issue for researches. TSE's market participants have a negative understanding of the 6th and 12th month of the fiscal year and this issue is rooted in the obliged credit settlement of the brokerage industry at the year-end. The purpose of this study is to investigate the TSE's total return before and after brokerage firms' year-end. Using GARCH-PQ, and data of market index in periods between 1390 and 1396, we concluded that periods of1st to 22ndof 6thand 12th months,and 22nd to the end of 6th and 12th months, have respectivelynegative and positive effectson TSE's stock index.

The study is to review the disclosure quality rank on income-smoothing and informativeness by means of four hypotheses. The timescale is between 2010 and 2016, and 149 TSE’s listed companies are studied. The first hypothesis examines the effect of higher disclosure quality rank on income informativeness. The result confirms that higher rank of disclosure quality improves income informativeness. The second hypothesis reviews the relationship between disclosure quality rank and income smoothing. The findings of this hypothesis indicate lower disclosure quality will increase income smoothing behavior. In the third hypothesis, the effect of income smoothing on informativeness is examined, which results in a statistical view that income smoothing has a sensible positive effect on informativeness. Finally, the effect of higher rank of disclosure quality on the informativeness of the smoothing listed companies in the fourth hypothesis. The findings indicate that income smoothing has a meaningful effect in strong disclosure quality companies.

Abstract Background Alzheimer’s disease (AD) is the most common human neurodegenerative disorder worldwide. Owing to its chronic nature, our limited understanding of its pathophysiological mechanisms, and because of the lack of effective anti-AD drugs, AD represents a significant socio-economic challenge for all industrialized countries. Neuronal cell death is a key factor in AD pathogenesis and recent studies have suggested that neuronal ferroptosis may play a major patho-physiological role. Since ferroptosis involves free radical-mediated lipid peroxidation, we hypothesized that enteral administration of the radical scavenger butylated hydroxytoluene (BHT) might slow down or even prevent the development of AD-related symptoms in an in vivo animal AD model. Material and methods To test this hypothesis, we employed the rat model of streptozotocin-induced AD and administered butylated hydroxytoluene orally at a dose of 120 mg/kg body weight. Following BHT treatment, neuronal cell death was induced by bilateral stereotactic intraventricular injection of streptozotocin at a dose of 3.0 mg/kg body weight. Three weeks after surgery, we assessed the learning capabilities and the short-term memory of three experimental groups using the conventional y-maze test: (i) streptozotocin-treated rats (BHT pre-treatment), (ii) streptozotocin-treated rats (no BHT pre-treatment), (iii) sham-operated rats (BHT pre-treatment but no streptozotocin administration). After the y-maze test, the animals were sacrificed, hippocampal tissue was prepared and several biochemical (malonyl dialdehyde formation, glutathione homeostasis, gene expression patterns) and histochemical (Congo-red staining, Nissl staining, Perls staining) readout parameters were quantified. Results Intraventricular streptozotocin injection induced the development of AD-related symptoms, elevated the degree of lipid peroxidation and upregulated the expression of ferroptosis-related genes. Histochemical analysis indicated neuronal cell death and neuroinflammation, which were paralleled by aberrant intraneuronal iron deposition. The streptozotocin-induced alterations were significantly reduced and sometimes even abolished by oral BHT treatment. Conclusion Our data indicate that oral BHT treatment attenuated the development of AD-related symptoms in an in vivo rat model, most probably via inhibiting neuronal ferroptosis. These findings suggest that BHT might constitute a promising candidate as anti-AD drug. However, more work is needed to explore the potential applicability of BHT in other models of neurodegeneration and in additional ferroptosis-related disorders.