VOLUME 44, NO2, APR-2022

Photocatalytic Properties of Zinc Selenide and Cobalt Selenide Nanocomposite

In recent years, the environmental pollution caused by organic dyes has become more and more serious, so the removal of organic dyes has been paid more and more attention. In this work, ZnSe/CoSe was synthesized by hydrothermal method, and the activity of the composite photocatalytic materials was detected by visible light catalytic degradation of methylene blue. The nanocomposites were characterized by Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Energy Dispersive Spectrometer (EDS), X-ray Powder Diffraction (XRD), Ultraviolet Diffuse Reflection Spectrum (UV-Vis), Brunner−Emmet−Teller Measurements (BET), and X-ray Photoelectron Spectroscopy (XPS). The catalytic effect was the most obvious when the composite ratio was 1:7.5, with the removal rate reaching to 99.4 % of 20 mg/L MB within 120 min of visible light irradiation. Therefore, ZnSe/CoSe has a broader application prospect due to its high efficiency and low price.read more

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Han Yin, Kai Bao, Yi Wang, Maojuan Bai, Jun Wan

The Adsorption of Full-Fat Almarei Milk Solution Produced in Saudi Arabia on the Surface of Flavylium Cations of Anthocyanins from Grape Peel, Red Cabbage, and Pomegranate Peel as Natural Adsorbents

Almarei milk is produced in Saudi Arabia from aqueous solutions; this study investigates its adsorption behavior pertaining to three types of anthocyanin pigments that are used as natural food colorants and adsorbents. The three anthocyanin pigments were extracted from red cabbage (RC), grape peel (GP), and pomegranate peel (PP). The initial dye concentrations were 10–50 mg/L and temperature of the solution was 35 °C. For an equilibrium isotherms and kinetic data were evaluated using the adsorption isotherms models such as Freundlich and Langmuir models. The results which were recorded show that the best adsorption model fit with the experimental data was Langmuir model in contrast with the Freundlich model. Also more suitable adsorption kinetics model was pseudo-second order and intraparticle diffusion models than the first-order reactions. An exothermic nature was found form the results of thermodynamic adsorption for each of thermodynamic parameters like entropy (S◦), (H◦) enthalpy, and free energy (G◦).read more

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Fatima A. Al-Qadri, Raiedhah Alsaiari, Mabkhoot Alsaiari, Iman Mohammad Shedaiwa, Mervate Mohamed Mohamed and Esraa Mohamed Musa

Quantum Chemical Studies of Carbazochrome Molecule

Control of spontaneous and postoperative bleeding is of particular concern to surgeons, anesthetists, hematologists, and the patient. Mainly carbazochrome(2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)-hydrazinecarboxamide,CBZ), adrenochrome derivative, currently used as hemostatic drugs. With Density Functional Theory (DFT), at B3LYP level with 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets. Molecular structure of carbazochrome (C10H12N4O3) in the basic state in gas phase and solvent (ethanol, N, N-dimethyl form amide, N, N-dimethyl sulfoxide, water ) phases, energy Parameters such as the lowest empty molecular orbital (ELUMO), the highest energy filled molecular orbital (EHOMO), the energy difference between ELUMO and EHOMO, hardness, softness, electrophilicity index, chemical potential, electrofugality and nucleofugality were calculated and its effect on carbazochrome molecule has been investigated. In this study, the stabilization energy and hybridization of carbazochrome optimized by using DFT with B3LYP/6-311G(d, p) level in gas phase solvent phase, using natural bond orbital theory as integrated with NBO 3.1 were studied. Quantum mechanical calculations by using time-dependent DFT at B3LYP level 6–311G(d,p), 6–311+G(d,p), 6–311++G(d,p), 6–311++G(2d,2p), 6-311++G(3df,3pd) basis sets were performed to obtain some valuable information about the UV spectrum of the carbazochrome molecule in gas and solvent medium (ethanol, N, N-dimethylformamide, N, N-dimethylsulfoxide, water) and compared with experimental values. Based on Gaussian's output data, on the basis of vibration analysis and statistical thermodynamics, standard thermodynamicfunctions of the carbazochrome molecule at different temperatures (200oC-1000oC): thermodynamic properties such as heat capacity entropy, enthalpy, Gibbs free energy were calculated and the effect of base sets and solvent on these properties was investigated.read more

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Fatma Genç, Hanan Bsehen and Fatma Kandemirli

Development and Validation of an Analytical Method for Pesticide Residues Analysis in Crude Cottonseed Oil

This study reports the development and validation of a fast, efficient, and cost effective multiresidue method for determination of 14 lipophilic and analytically problematic pesticides in crude cottonseed oil. Crude cottonseed oil contains high amount of saturated fatty acid and pigments that are problematic in pesticide residues analysis. Modified liquid-liquid partitioning with acetonitrile and n-hexane in 10:1 (v/v) ratio was used to extract pesticides. For clean-up, different combinations of sorbents were used and optimum recovery and minimal matrix effect were obtained with the combination of activated charcoal and primary secondary amine for the selected pesticides. For majority of the analyzed pesticides, the method validation parameters i.e. percent recovery (71.6-140.0%), precision (%RSD 9.7 to 33.0), LOD (0.041 to 0.096 µg/g), LOQ (0.125-0.264 µg/g), linearity (0.998-0.999) and matrix effect (±27%) were in acceptable range as prescribed by EU SANTE guidelines. Two-way Analysis of variance of inter-labs comparison study revealed non-significant interaction effects for most of studied pesticides indicating that the current method can be confidently used in labs for monitoring of these pesticides in crude cottonseed oil.read more

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Rashid Muhammad, Karam Ahad, Muhammad Ishtiaq, Farrakh Mehboob

Chloride and Sulfate Resistance of Calcined Lateritic Clay-Based Geopolymer

The dissemination of chloride and sulfate ions greatly affects the quality and strength of concrete obtained from cementitious materials. The current research is focused on the development of good quality geopolymer from calcined lateritic clay, sodium metasilicate, and aluminum hydroxide with optimum Si to Al ratio (by mass) and study of its resistance in aggressive environments of chloride and sulfate. Different geopolymer samples with Si to Al ratio of 3 to 1 were prepared and exposed in 8 wt.% sodium chloride and sodium sulfate solutions for 7, 14, 21, 28, and 35 days. The geopolymer sample with Si to Al ratio = 1.5 offers greater resistance in aggressive environments. The resistance of geopolymer remained better in sodium chloride solution than in sodium sulfate solution. The reduction of compressive strength of the geopolymer is 7% less in sodium chloride solution than in sodium sulphate solution. FTIR and XRD investigation proved that both chloride and sulfate do not affect the bonding and structural features of geopolymer however slight erosion of the surface morphology confirmed by SEM analysis. It can be concluded that an impure clay can be utilized to obtain a valuable product.read more

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Usman Ghani, Shah Hussain, Noor ul Amin, Maria Imtiaz, Shahid Ali Khan, Muhammad Naeem

A Novel Fabrication Approach for Improving the Efficiency of FAPbI3 Based Perovskite Solar Cells

The newly emerging perovskite solar cells (PSCs) embody excellent properties that are making them an attractive in photovoltaic (PV) technology. However, some shortcomings are impeding their commercial success. These include stability, efficiency, shelf life and operational life time. In this study, we attempted to overcome these shortcomings by exploring the fabrication by a modified spin coating approach where the dispensing of anti-solvent was optimized. Using Methyl Ammonium Formamidinium Lead Iodide as light harvester, several PSC devices were fabricated. For comparison, similar devices were also synthesized using a commonly used standard procedure. The devices were characterized for their I-V and P-V response using full sun solar simulator. Our results revealed that the fabrication approach based on optimized dispensing of anti-solvent resulted in considerable improvements in the efficiency with low production cost. In future, the approach can be adopted to overcome some of the problems associated with the current PSCs fabrication approaches.read more

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N. Pirzada, G. B. Narejo, S. U. A. Shah and T. A. K. Qasuria

Pharmacophore Modelling and 4D QSAR Analysis of Some Indole Glyoxamide Derivatives as HIV-1 Binding Inhibitors

The main aim of this study is to uncover the main pharmacophoric features of a series of indole glyoxamide derivatives which are known as HIV-1 attachment inhibitors and to estimate the biological activity to develop a 4D-QSAR model by using the EC-GA method. Conformational analysis and quantum mechanical calculations were accomplished by using the Hartree Fock method with the 3-21G basis set. Based on the data produced from the quantum chemical calculations, the electron conformational matrices of congruity (ECMC)s, as the 3D- arrangement of electronic and geometric properties, were generated by the EMRE program. An individual ECMC was formed for each conformer of each indole glyoxamide derivative in the data set. Conformational flexibility was considered for each compound. Totally 1510 ECMCs were produced by EMRE software to be used in the comparison process. By analogizing the ECMCs in a predetermined tolerance value, the subset of common features matching all active compounds but not matching the low activity compounds was determined. The final ECSA was obtained as a set of nine atoms including predominantly hydrogen bond donors, hydrogen bond acceptors and lipophilic units. Key elements are mainly placed in indole nitrogen, carbonyl groups and piperazine ring. In the bioactivity prediction and variable selection, the genetic algorithm and non-linear least square techniques were employed. The obtained models were internally and externally validated by the leave-one-out cross-validation method. The resulting 4D QSAR EC-GA models were compared with the other methods and the best model with the high prediction ability was defined according to R2training=, R2test =0.8 cross-validatedated q2 =0.860, q2ext1 = 0.850 and q2ext1 = 0.850 values. Attained EC-GA model provides insight into the vital interaction between indole glyoxamide derivatives and the target protein. EC-GA models can be utilized as an effective and confidential tool in the design of more potent indole glyoxamide derivatives.read more

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Nazmiye Sabancı

Gas Chromatography-Mass Spectrometry-based Phytochemical Analysis and In-Vitro Anti-Lipid Peroxidation, Cyclooxygenase Inhibition Activities of Saudi Eruca sativa Leaves

Eruca sativa is a wholesome yearly shrubbery herb in Saudi Arabia. Eruca sativa leaves are a conventional food and are consumed raw in salads. The present research reports the phytochemical analysis, in-vitro anti-lipid peroxidation, total anti-oxidant capability, cyclooxygenase-1, and -2 (COX1 and COX2) inhibition activities of Saudi Eruca sativa leaves water decoction (EWD). Gas chromatography-mass spectrometry (GC-MS) of EWD revealed seventeen constituents of six different chemical groups: phenolics (23.60%), aromatic and aliphatic esters (16.97%), terpenoids (31.91%), heterocyclics (14.83%), sulfur containing organics (11.25%), and silyl compounds (1.44%). The presence of Astaxanthin (1.96%), Clionasterol (12.81%), Ingol-12-acetate (4.77%), and Phytol (12.37%) in EWD indicated that the decoction technique was effective in extracting thermostable terpenoids. This research is the first report on Eruca sativa unraveling the thermostable phytochemicals. The EWD exhibited a straight-line relationship between liver lipid peroxidation inhibition and 150 to 400 μg/ml concentrations. The % anti-lipid peroxidation effect produced by EWD and Quercetin was statistically significant. At the highest 400 μg/ml dose, EWD exhibits 68.46 ± 0.01% anti-lipid peroxidation activity. The demonstrated IC50 of EWD and Ascorbic acid concerning the total anti-oxidant capability is 217.90 μg/ml and 74.91 μg/ml. The in-vitro assay protocols delineated the modes of inhibition of the biological oxidation processes by Eruca sativa, indicating transfer of hydrogen ion and metal ions reduction. The COX inhibitory potential was screened using Ellmann's reagent. The IC50 values for COX1 and COX2 inhibitions were 152.31μg/ml and 146.4 μg/ml, respectively, indicating that EWD has a potent COX inhibitory potential compared to Indomethacin. The COX2/COX1 ratio of inhibition, less than one, suggested that EWD phytochemicals would be preferential inhibitors of COX2. The current investigation justifies Eruca sativa leaves as a beneficial health food by establishing the chemical composition of water decoction that contributed to the anti-oxidant and COX inhibition activity.read more

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Mohammed Al bratty, Neelaveni Thangavel, Hassan Ahmad Alhazmi, Asim Najmi, Amani Ali Jebril Shar, Bshoor Ali Farhan Alhabsi, Sumaiya Mosa Suliman Ghazwani, Safeena Eranhiyil Ashraf, Ziaur Rehman

Kinetics and Mechanisms of Acid-Catalyzed Hydrolysis of Some N-(4-Substitutedaryl) Succinimide Compounds

In this study, the mechanism of acid catalyzed hydrolysis of N-(4-substitutedaryl) succinimides in different acids was investigated. These acids are hydrochloric acid, perchloric acid and sulfuric acid, which were studied at 50.0±0.1°C. Analyses of the results obtained with the entropy of activation, Excess Acidity treatment and substituent effect are consistent across the entire acid studied by an A-2 mechanism. The catalytic order of strong acids for the acid catalyzed hydrolysis of the compounds studied were as HCl > H2SO4 > HClO4 in the whole range of acidity. This order is characteristics for an A–2 mechanism.read more

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Seyhan Ozturk, Shahin Shahabi, Halil Kutuk

Synthesis of Dihydroxamic Acids from Dinitrones,Structural Characterization and Antimicrobial Activities

The benefits of dinitrones (N,N'-Diphenyl-2,5-thenylenedinitrone, N,N'-Dimethyl-1,4-phenylenedinitrone and N,N'-Dibenzyl-1,4-phenylenedinitrone) in the synthesis were chosen as simple process for synthesis of the purified dihydroxamic acid compounds in a shorter time with a good yield and high purity without need to purification. The most stable conformers of the synthesized compounds and their electronic properties have been determined using DFT/B3LYP calculations. Antimicrobial activity assessment of dihydroxamic acids showed their good efficiency.read more

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Cherifa Mahieddine, Said Zerkout, Sidali Rayane, Houssam Boulebd, Affaf Laassami, Salah Akkal