Chemical Review and Letters

Abstract We have calculated the electronic and magnetic properties of the monolayer MnAs (111) using a variety of density functional theory (DFT) approaches including PBE-GGA. By cutting the bulk crystalline MnAs in the NiAs-type phase and (111) direction, the properties of this compound have completely changed, and the half-metallic property changes to metallic, and its magnetic properties are increased. The Mn atom has the most effect in creating a stronger magnetic state in the monolayer MnAs (111). In spin up and down, the most electronic states of the Mn atom belong to the valence and the conduction region respectively. The material response to the incident light in the visible light region, as well as the low energy loss in both directions in this region, promises to use it with the lowest range of energy loss in optical applications.

Abstract The purpose of this computational study is to measure and evaluate the interaction of one of the important Parkinson's and influenza A drugs with different plate-like nanostructures.The interactions between the diamondoid amantadine molecule and nanosheets including graphene, boron-doped graphene (BC3), and aluminum, silicon, phosphorus and gallium doped BC3 have been studied using the B3LYP method with a basis set of 6-31G(d) by Gaussian software 09. A poor energy interaction between the amantadine drug molecule and the graphene nanoparticle was observed. The Ead (adsorption energy) and Eg (gap energy) of BC3 and Al-, Si-, P-, Ga-doped BC3 nanosheets with amantadine have been calculated. The results show that graphene nanosheets, BC3 and its types doped with the mentioned elements cannot be considered as a suitable sensor for the drug amantadine.

Abstract The present study aimed to develop a new spectrophotometric method for the determination of zinc(II) and copper(II) using a new chromogenic reagent, [4-amino-5-hydroxy-6-[(5-methyl-2-pyridyl)azo]-3-sulfo-1-naphthyl]sulfonyloxysodium (HR). The complexation of Zn(II) and Cu(II) with HR was studied spectrophotometrically at absorption maxima of 565 nm (Δλ=55 nm) and 595 nm (Δλ=90 nm) for Zn-HR and Cu-HR, respectively. The HR reagent interacts with Zn(II) and Cu(II) instantaneously at pH 6.5 and pH 4.0, respectively, and the absorbance of the solution is stable for 70 and 1440 minutes, respectively. Using isomolar series, Asmus straight line, equilibrium shift and spectrophotometric titration methods, the stoichiometries of the complexes were found to be 1:2 metal-to-ligand ratios for Zn and Cu. To determine the charge of the complex, the solution was passed through columns containing the cations KU-2 and KRS-10 and the anions AB-16-GS and AN-2FN. In this case, one proton is released from the reagent molecule, and a chelate cycle is formed mainly through the atoms of the oxygen-OH group, the nitrogen of the pyridine ring and the N=N group. The dilute Babko method was used to estimate the stability constant (Kstab) values, which were found to be on the order of 1.44∙1021 (lgβ=21.16) and 2.97∙1017 (lgβ=17.47) for the Zn and Cu complexes, respectively. The proposed spectrophotometric methodology established that the concentrations of zinc(II) and copper(II) could be estimated to be 1.0-18.0 and 0.50-6.50 ppm, respectively, corresponding to molar absorptivities of 4.2∙104 and 2.0∙104 l/mol∙cm, respectively (εHR=3.3∙102, Kdis., HR=2.95∙10-8, pK=7.53). Likewise, the formed complexes were stable at different pH values, allowing the simultaneous estimation of the two metals. The suggested spectrophotometric method of definition was applied in the analysis of model mixtures, industrial alloys based on aluminum and natural water, and the obtained results were metrologically evaluated (Sr=0.043)

Abstract In this work, a new bis-azo dye (BAD) was synthesized and characterized by Fourier-transform infrared (FT-IR) and nuclear magnetic resonance (NMR) spectroscopy. This ligand was used for selective determination of Cu2+ at trace levels in the aqueous solution. In the presence of Cu2+, the color change of ligand from red to orange pale (under visible light) was seen. Under optimized conditions, the limit of detection and quantification were found to be 0.13 and 0.44 µM, respectively. Dynamic range was found in the concentration range of 1.6 –17.5 µM with a correlation coefficient of 0.9964. This sensor was reversible and the response time was estimated nearly 6 minutes. The stoichiometric ratio between the chemosensor bis-azo dyeCu2+ [BAD-Cu2+] complex was determined to be 1:1 according Job’s plot. The results showed that this sensor was successful in determining Cu2 + in tap and mineral water samples.

Abstract In this review, we intend to summarize the recent developments in the field of desulfurative borylation of organosulfur compounds since the initial discovery. Depending on the type of starting materials, the review has been divided into six major sections: desulfurative borylation of (i) sulfides; (ii) sulfonium salts; (iii) sodium arylsulfinates, (iv) sulfoxides, (v) sulfones; and (vi) dibenzothiophenes.

Abstract Nano sized bimetallic oxide materials have been extensively studied worldwide because of their unique properties such as electrical conductivity, magnetic property and superior mechanical properties. The exercise objects the synthesis, characterization and studies like thermal and electrochemical study of the barium cerate (BaCeO3). The facial approach to preparing well dispersed nanocrystals of (BaCeO3) was prepared by oxalate precursor method. Barium oxalate and cerium oxalate precursors were prepared by direct dispersion of barium and cerium salt into oxalic acid solution separately. These precursors are undertaken for self-propagating combustion reaction under the influence of polyvinyl alcohol (PVA) fuel in the weight ration 1:1:5 to form BaCeO3 as required product. X-Ray diffraction (XRD) tool which is used to study the structural confirmation of prepared bimetallic oxide nanomaterials sample. The presence of a 100% peak (110) along with other reflections in the pattern confirms the sample. Morphological study of the sample was carried out by scanning electron microscope (SEM) tool. Bonding nature of the sample was well studied by Fourier transfer infrared (FT-IR) instrumentation. Metal confirmation in the prepared sample was identified by EDX analysis. Absorption variation was well analyzed by UV-Vis spectroscopy. Maximum absorption band at 425 nm signifies the sample phase. Raman spectroscopic (RS) study was undertaken to view its structural organization. Dynamic light scattering (DLS) study was implemented to know the size of the sample. Cyclic voltammetry (CV) and thermal gravimetric analysis (TGA) studies are also experimented to know the electrolytic and thermal behavior of the barium cerate sample. Complete decomposition of the sample takes place at 779.41oC records thermal stability.

Abstract Ni and Fe doped SnO2 Nanocrystalline material were synthesized by co-precipitation method. We study the structural, morphological properties by XRD and SEM-EDS analysis of newly doped Ni doped SnO2 and Fe doped SnO2 material. After getting good results for this material, we study the gas sensing properties such as the stability, selectivity, response and recoverability after that which is utilized as gas sensor for the investigation of some toxic and volatile gases those are dangerous to the environment.

Abstract Using a multicomponent reaction of isatin or benzaldehydes, malononitrile, ethyl 2,4-dioxo-4-arylbutanoate, ammonium acetate, and hydrazonoyl chlorides in aqueous media at room temperature in the presence of Ag/Fe3O4/SiO2@MWCNTs MNCs, this research produced cyclopentatriazines as new derivatives with a high yield. Another investigation in this work examines the antioxidant properties of the produced cyclopentatriazine. The applied method for producing cyclopentatriazine demonstrated a number of desirable traits, including quick reactions, high yields of the final product, and straightforward separation of the product and catalyst from the reaction mixture.

Abstract Polysaccharides are one of the key bioactive compounds present in Reishi mushroom, Ganoderma lucidium. Therefore, it is necessary to provide an up-to-date comprehensive outline of the advances in the field of polysaccharide extraction from G. lucidium and to better understand the obstacles and advantages of the different methods. Thus, this review has combined conventional and modern methods developed since the year 2000 and has compared them with regard to their advantages and disadvantages. A search was conducted in Scopus, PubMed, and Google Scholar, databases for articles published between the years 2000 to 2023 using the following keywords: Reishi mushroom, G. lucidium, polysaccharide, beta glucan (β-glucan), and extraction. The association between the obstacles of polysaccharide extraction and the special cell structure of fruiting bodies of G. lucidium has also been discussed. This review also demonstrates how the integration of modern extraction methods and the use of appropriate statistical evaluation methods may create the potential to improve the efficiency of polysaccharide extraction.

Abstract A novel, fast, highly sensitive, and selective non-enzymatic label-free method was developed based on the fluorescence emission activity of surface-modified cerium oxide nanoparticles (CeO2 NPs) for morphine (MP) detection. The fluorescence intensity of CeO2 NPs increased following the adsorption of double-stranded DNA (dsDNA) onto its surface. Upon the addition of MP, the fluorescence intensity of the dsDNA-CeO2 NPs probe switched to a “turn-off” state and was quenched. This was attributed to the binding of MP to dsDNA and displacement of dsDNA with MP from the NPs. Under optimized conditions (pH 7.4; dsDNA concentration 1.1×10-6 M and a time of 30 and 10 min for incubation of dsDNA with CeO2 NPs and for MP and dsDNA-CeO2 NPs incubation, respectively), the fluorescent sensor was able to detect MP with high sensitivity. A linear relationship was obtained in the range of [(3.5–35)×10-6 M] with a limit of detection (LOD) of 1.8×10-6 M and the relative standard deviation (RSD)% 1.5-2.3%. The proposed system was successfully applied to determine MP levels in human urine samples from spiked patients and healthy individuals after deproteinization with acetonitrile. The analytical recoveries for treated biological samples ranged from 99.1 to 103.1%. The excellent selectivity for MP compared to other substances (The common interfering species, such as codeine, amphetamine, and methamphetamine) with concentrations 10-fold higher than MP. In addition, the newly proposed method was based on an optical biosensor, as compared to most existing methods, providing advantages such as rapidity, simplicity, low cost, and high sensitivity, thus, making it a promising method for rapid and direct determination of MP in clinical samples.

Abstract This review is an update on development of methodologies towards the synthesis of (hetero)aryl-substituted heteroarenes through desulfitative direct arylation of C(heteroaryl)-H bonds using aryl sulfonyl chlorides as coupling partners starting from 2011 onwards. For clarity, the review is divided into four main sections according to the type of heterocycles: (i) arylation of nitrogen-heterocycles; (ii) arylation of oxygen-heterocycles; (iii) arylation of sulfur-heterocycles; and (iv) arylation of heterocycles with two heteroatoms.

Abstract The current research paper presents the results of a simulation-based study on all-perovskite tandem multijunction devices using perovskites. The tandem structure considered in this study combines wide bandgap perovskites with 〖CsSnBr〗_3 (bandgap 1.8 eV) as the top cell and Cs_2 AuBiCl_6 (bandgap 1.2 eV) as the bottom cell. . Additional features of this study include the projection of tandem solar cells using lead-free perovskites containing 〖CsSnBr〗_3 and Cs_2 AuBiCl_6 .

The effectiveness of the proposed tandem design is evaluated in two steps: first, we simulate a 1.8 eV perovskite-based top cell and tune the conversion efficiency to 9.8%. We then simulate a 1.2 eV perovskite-based bottom cell with a calibrated efficiency of 13.7%. After the standalone subcell calibration is completed, the tandem configuration is evaluated. The current matching condition between the top and bottom cells is determined by varying the thickness of the absorption layer of both subcells. The optimal thickness of the top cell is 350 nm and the optimal thickness of the bottom cell is 390 nm. When feeding the top and bottom cells with filtered spectra, the conversion efficiencies are 9.8% and 7.88%, respectively. Overall, the tandem design showed a conversion efficiency of 18.7%

Abstract This review summarizes recent advances on the preparation of synthetically and biologically important diaryl sulfones through Suzuki-type sulfonylation of aryl boron compounds. The contents are arranged based on various sulfonylating agents: aryl sulfonyl chlorides, aryl sulfinate salts, and arylsulfonyl hydrazides.

Abstract This work mainly aimed to develop a sensor based on MgO nanotubes (MgONTs) to detect thiopropamine (TP) using density functional theory (DFT). The abuse of drugs has major negative effects, and measures are to be implemented throughout the world to detect and control illegal drugs, e.g., TP. As a result, it is necessary to detect the TP drug in biological settings. The sensing characteristics of MgONTs for TP detection purposes were evaluated using DFT. MgONTs were found to have remarkable reactivity toward TP molecules and had a sensing response of 298.11. In addition, the HOMO and LUMO energy levels and therefore, the energy gap were significantly shifted by TP adsorption. The reduced energy gap was observed to raise electrical conductivity. The recovery time was short for TP desorption from the MgONT surface (nearly 18.67 ms). It can be said that MgONTs can be both efficient and effective electronic sensors of TP and a promising drug delivery system (DDS) for the TP drug in biological applications.

Abstract A sequence of N-formyl tetrahydropyrimidine derivatives, N-(4-chloro/methoxyphenyl)-3-formyl-6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamides (4a-l) were synthesized by the formylation of N-(4-chloro/methoxyphenyl)-6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamides (3a-l) by dry dimethyl formamide (DMF) and phosphorous oxychloride at 70 °C temperature. Formerly, compounds (3a-l) were synthesized by the condensation of N-(4-chloro/methoxyphenyl)-3-oxobutanamide (1), various aromatic aldehydes (2a-f) and urea with catalytic amount of concentrated hydrochloric acid under reflux temperature.



The structures of the synthesized various N-formyl tetrahydropyrimidines have been characterized by using elemental analysis, Infrared, 1H-NMR, 13C-NMR spectroscopy and further supported by Mass spectroscopy. All the products have been screened for their in-vitro biological assay like antibacterial activity towards Gram-positive and Gram-negative bacterial strains and antifungal activity towards Aspergillus niger at a concentration of 40 µg/ml. It was showing that the compounds 4a, 4b, 4e, 4i, 4k and 4l displayed inspirational antibacterial and antifungal activity compared to the used reference standard.

Abstract The aim of the present review is to summarize the recent advances in the synthesis of β-hydroxy selenides through the direct hydroxyselenenylation of alkenes in the past 45 years. Hopefully, it can provide practical guidance for the readers who are interested in the application of difunctionalization reactions in the synthesis of functionalizaed organoselenium compounds. For simplicity and clarity, the organization of this review is based on the type of catalysts.

Abstract Benzimidazole is an isostere of purine nucleosides so; it is widely used as a basic nucleus in the development of different anticancer agents. Receptor tyrosine kinases (RTK) was found with high overexpression in many of aggressive cancer types. So, they are considered as important targets in cancer therapy. However, many of molecular mechanisms of resistance have been identified leading to multi-drug resistance thereby, as increase the need to discover new anticancer therapies. In this study, a set of 2- (amino methyl) benzimidazole derivatives were designed and docked virtually then were synthesized, characterized and studied their preliminary structure-activity relationship for cytotoxic activities for two cancer cell lines (breast and lung cancer) as well as Vero normal cells, using gefitinib as a reference standard. Most of the synthesized compounds were active against T47D cell line, and both 4g and 2g compounds give higher cytotoxicity than gefitinib, while A549 cell line showed a highly resistance to all compounds even gefitinib. More interesting, all synthesized compounds were inactive against normal cells. The docking score results of the synthesized compounds were compatible to their cytotoxic activity, this evidence gives a good explanation that they could act as receptor tyrosine kinase inhibitors (RTKIs). ADME study of the highly cytotoxic compounds with gefitinib was done with good drug likeness and pharmacokinetic results.

Abstract The dried roots and rhizomes of various Rheum spp (R. officinale Baill, R. palmatum L., R. tanguticum Maxim, R. undulatum L, R. emodi Wall. Ex Mesin. etc.) of Polygonaceae family are collectively known as Rhubarb. It is one of the popular herbs used in Chinese medicinal system. Rhubarb (Da-Huang) is not only used as purgative drug in Chinese pharmacopoeia since ancient time, but also well-documented in Korean and Japanese ethnomedical preparations for its various applications. The current research works on Rhubarb elucidated the various pharmacological activities including anticancer, antimicrobial, anti-infammatory, hepatoprotective, gastrointestinal regulating, cardiovascular protecting etc. Some hydroxy anthraquinonoids viz., aloe - emodin, emodin, physcion, rhein, chrysophanol and their glycosides are the mainly responsible for the versatile bio-activities of rhubarb. In fact, these constituents are referred as the ‘taxonomic markers’ for the respective plants. In this regard, multidisciplinary approach for rapid and simultaneous phytochemical analysis and biological screening of these plants should be adopted. Several extraction and analytical (chromatographic as well as electrochemical) techniques are reported in literature for the separation, identification and estimation of these plant secondary metabolites. Some of these methods may provide novel approach for the quality assessment of this widespread herbal drug. In this review article, some recent reports on various qualitative and quantitative methods for detection and estimation of rhubarb anthraquinonoids are summarized which may provide a novel pathway for the study of these active quality markers in this traditional Chinese medicine.

Abstract Nanotechnology is a rapidly evolving field providing crucial solutions for human well-being. Recently, biogenic nanoparticles from natural sources have garnered significant interest for their health and environmental benefits. These nanoparticles are synthesized through green synthesis techniques, using microorganisms and plant extracts as bio-capping and bio-reducing agents, functioning as bio-nanofactories for nanoscale material production. This method is environmentally friendly, biocompatible, non-toxic, and cost-effective, aligning with green chemistry principles. In light of recent research, we explore the latest advancements in the eco-friendly synthesis of nanomaterials using plants and microbes, and their various biomedical applications.